methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate

C17H14N2O3 — CID 82179452

IUPACmethyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C17H14N2O3/c1-22-17(21)14-4-2-3-5-15(14)19-16(20)13-8-6-12(7-9-13)10-11-18/h2-9H,10H2,1H3,(H,19,20)
InChIKeyXEIJIOPIZGFSGV-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate

methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate (PubChem CID 82179452) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
PubChem CID82179452
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C17H14N2O3/c1-22-17(21)14-4-2-3-5-15(14)19-16(20)13-8-6-12(7-9-13)10-11-18/h2-9H,10H2,1H3,(H,19,20)
InChIKeyXEIJIOPIZGFSGV-UHFFFAOYSA-N
XLogP2.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]benzoate
CID 14211291
methyl 2-[[4-(2-methylphenyl)benzoyl]amino]benzoate
CID 58981232
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
4-(cyanomethyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 82179481
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate
CID 100584704
methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
CID 71231613
methyl 2-[(3-ethoxybenzoyl)amino]benzoate
CID 881681

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate (CID 82179452) is methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(CC#N)cc1.
What is the InChIKey of methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate?
The InChIKey is XEIJIOPIZGFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-17(21)14-4-2-3-5-15(14)19-16(20)13-8-6-12(7-9-13)10-11-18/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate?
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 82179452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).