3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

C17H19N3O3 — CID 108816202

IUPAC3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/N1CCCCCC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19N3O3/c18-11-14(12-20-8-3-1-2-4-9-20)16(21)19-15-7-5-6-13(10-15)17(22)23/h5-7,10,12H,1-4,8-9H2,(H,19,21)(H,22,23)/b14-12-
InChIKeyFZKWHXZYKVDZJW-OWBHPGMISA-N
MW313.36 g/mol
LogP2.61
Rot. Bonds4

About 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108816202) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108816202
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/N1CCCCCC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19N3O3/c18-11-14(12-20-8-3-1-2-4-9-20)16(21)19-15-7-5-6-13(10-15)17(22)23/h5-7,10,12H,1-4,8-9H2,(H,19,21)(H,22,23)/b14-12-
InChIKeyFZKWHXZYKVDZJW-OWBHPGMISA-N
XLogP2.61
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid 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

3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816172
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
3-[[(Z)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108816217
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816214
3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
CID 108816303
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108816202) is 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/N1CCCCCC1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is FZKWHXZYKVDZJW-OWBHPGMISA-N. The full InChI is InChI=1S/C17H19N3O3/c18-11-14(12-20-8-3-1-2-4-9-20)16(21)19-15-7-5-6-13(10-15)17(22)23/h5-7,10,12H,1-4,8-9H2,(H,19,21)(H,22,23)/b14-12-.
What are the key properties of 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).