Carbamic acid, (methylenedi-4,1-phenylene)bis-, dimethyl ester

Details

• Internal ID: 2636d85e-5acb-423a-9da9-64b31fc43b50
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: methyl N-[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamate
• SMILES (Canonical): COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OC
• SMILES (Isomeric): COC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OC
• InChI: InChI=1S/C17H18N2O4/c1-22-16(20)18-14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)19-17(21)23-2/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
• InChI Key: IDMPEWXHBJHVIQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈N₂O₄
• Molecular Weight: 314.34 g/mol
• Exact Mass: 314.12665706 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 3.40

Synonyms

• Dimethyl (methylenebis(4,1-phenylene))dicarbamate
• Carbamic acid, (methylenedi-4,1-phenylene)bis-, dimethyl ester
• DIMETHYL 4',4''-METHYLENEDICARBANILATE
• Dimethyl (methylenedi-4,1-phenylene)biscarbamate
• methyl N-[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamate
• NSC-215914
• dimethyl 4,4'-methylenebis(phenylcarbamate)
• 4,4'-bis(carbomethoxyamino)diphenylmethane
• NSC215914
• NSC 215914
• ZE8UUP5SD8
• Oprea1_599045
• SCHEMBL1022686
• DTXSID10996001
• MFCD00025854
• AKOS003442209
• CARBAMIC ACID,N,N'-(METHYLENEDI-4,1-PHENYLENE)BIS-, C,C'-DIMETHYL ESTER
• BS-50591
• CS-0162750
• DIMETHYL 4',4'-METHYLENEDICARBANILATE
• Carbamic acid,1-phenylene)bis-, dimethyl ester
• F52653
• Dimethyl(methylenebis(4,1-phenylene))dicarbamate
• Dimethyl [methylenedi(4,1-phenylene)]biscarbamate
• 4,4'-Methylenebis(phenylcarbamic acid methyl ester)
• Carbanilic acid, 4,4'-methylenedi-, dimethyl ester
• (Methylenedi-4,1-phenylene)bis[carbamic acid] dimethyl ester
• Carbamic acid, N,N'-(methylenedi-4,1-phenylene)bis-, C,C'-dimethyl ester
• Carbamic acid,N,N'-(methylenedi-4,1-phenylene)bis-,c,c'-dimethyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	92.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.53%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.01%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.53%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.72%	94.00%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	81.19%	95.70%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	80.60%	98.75%

Plants that contains it

• Magnolia kachirachirai

Cross-Links

• PubChem: 99337
• LOTUS: LTS0079179
• wikiData: Q82987644