Benzamide, N-(4-amino-2,5-diethoxyphenyl)-

Details

• Internal ID: f1e5d814-a187-42f9-9bcd-47e61777d508
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides
• IUPAC Name: N-(4-amino-2,5-diethoxyphenyl)benzamide
• SMILES (Canonical): CCOC1=CC(=C(C=C1N)OCC)NC(=O)C2=CC=CC=C2
• SMILES (Isomeric): CCOC1=CC(=C(C=C1N)OCC)NC(=O)C2=CC=CC=C2
• InChI: InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)
• InChI Key: CNXZLZNEIYFZGU-UHFFFAOYSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀N₂O₃
• Molecular Weight: 300.35 g/mol
• Exact Mass: 300.14739250 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• N-(4-Amino-2,5-diethoxyphenyl)benzamide
• Fast Blue BB Base
• Benzamide, N-(4-amino-2,5-diethoxyphenyl)-
• Fast Blue BBN
• C.I. 37175
• 4-Benzamido-2,5-diethoxyaniline
• 4-Benzoylamino-2,5-diethoxyaniline
• UNII-9FB70C7GDI
• 9FB70C7GDI
• EINECS 204-363-8
• NSC-37184
• CI 37175
• DTXSID8059504
• CNXZLZNEIYFZGU-UHFFFAOYSA-
• EC 204-363-8
• RefChem:117148
• DTXCID7033527
• 204-363-8
• CNXZLZNEIYFZGU-UHFFFAOYSA-N
• InChI=1/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20)
• 4'-Amino-2',5'-diethoxybenzanilide
• Fast Blue Base BB
• Blue 2B base
• Blue Salt NBB
• Stabamine Blue BB
• Fast Blue EB Base
• Spectrolene Blue BB
• Daito Blue Base BB
• Diazo Fast Blue BB
• Azoic Diazo Component 20 (Base)
• Tulabase Fast Blue BB
• Brentamine Fast Blue BB Base
• Naphtoelan Blue BB Base
• Sanyo Fast Blue BB Base
• Azoene Fast Blue BB Base
• C.I. Azoic Diazo Component 20
• Amarthol Fast Blue BB Base
• Hiltonil Fast Blue BB Base
• MFCD00009091
• Brentamine Fast Blue 2B Base
• Azoic Diazo No. 20
• 2,5-Diethoxy-4-benzamidoaniline
• 2-Amino-5-benzoylaminohydroquinone diethyl ether
• C.I. Azoic Diazo Component 20, base
• NSC 37184
• Benzanilide, 4'-amino-2',5'-diethoxy-
• Fast Blue BB (C.I. 37175)
• 4'-Amino-2',5'-diethoxy-benzanilide; 1-Amino-4-(benzoylamino)-2,5-diethoxybenzene; 2,5-Diethoxy-4-benzamidoaniline;
• N-(4-amino-2,5-diethoxy-phenyl)benzamide
• Oprea1_096764
• SCHEMBL301964
• Azoic diazo component 20, base
• SCHEMBL29407098
• NSC37184
• SBB001649
• STK761212
• AKOS000120746
• FA00630
• n-(4-amino-2,5-diethoxyphenyl)-benzamide
• DB-041517
• ST4049816
• A1986
• CS-0196559
• Fast Blue BB pound not 98% pound not pure
• N-(4-Amino-2,5-diethoxyphenyl)benzamide #
• NS00002046
• 4-Amino-1-(benzoylamino)-3,6-diethoxybenzene
• D88494
• 120A003
• AG-205/15424957
• SR-01000526358
• SR-01000526358-1
• Q27272487
• Z104484924
• N-(4-Amino-2,5-diethoxyphenyl)benzamide, Dye content 90 %

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9794	97.94%
Caco-2	+	0.9023	90.23%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9093	90.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6999	69.99%
P-glycoprotein inhibitior	+	0.6490	64.90%
P-glycoprotein substrate	-	0.6910	69.10%
CYP3A4 substrate	-	0.5576	55.76%
CYP2C9 substrate	-	0.6168	61.68%
CYP2D6 substrate	-	0.7113	71.13%
CYP3A4 inhibition	-	0.6440	64.40%
CYP2C9 inhibition	-	0.5299	52.99%
CYP2C19 inhibition	+	0.7605	76.05%
CYP2D6 inhibition	-	0.8259	82.59%
CYP1A2 inhibition	+	0.9263	92.63%
CYP2C8 inhibition	+	0.5267	52.67%
CYP inhibitory promiscuity	+	0.8879	88.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7123	71.23%
Carcinogenicity (trinary)	Non-required	0.5308	53.08%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.6359	63.59%
Skin irritation	-	0.8961	89.61%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7781	77.81%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9350	93.50%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7294	72.94%
Acute Oral Toxicity (c)	III	0.7869	78.69%
Estrogen receptor binding	+	0.7715	77.15%
Androgen receptor binding	+	0.5835	58.35%
Thyroid receptor binding	+	0.7612	76.12%
Glucocorticoid receptor binding	+	0.8531	85.31%
Aromatase binding	+	0.7712	77.12%
PPAR gamma	+	0.7111	71.11%
Honey bee toxicity	-	0.9505	95.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5849	58.49%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.06%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.72%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.01%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.21%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.01%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.90%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.47%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.80%	90.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.13%	100.00%

Plants that contains it

• Schisandra chinensis

Cross-Links

• PubChem: 67108
• NPASS: NPC220589