4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

C18H16N4O3 — CID 108823448

IUPAC4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)c(N)c1
InChIInChI=1S/C18H16N4O3/c1-11-2-7-16(15(20)8-11)21-10-13(9-19)17(23)22-14-5-3-12(4-6-14)18(24)25/h2-8,10,21H,20H2,1H3,(H,22,23)(H,24,25)/b13-10-
InChIKeyVFGURJIOVRUFQP-RAXLEYEMSA-N
MW336.35 g/mol
LogP2.73
Rot. Bonds5

About 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108823448) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108823448
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)c(N)c1
InChIInChI=1S/C18H16N4O3/c1-11-2-7-16(15(20)8-11)21-10-13(9-19)17(23)22-14-5-3-12(4-6-14)18(24)25/h2-8,10,21H,20H2,1H3,(H,22,23)(H,24,25)/b13-10-
InChIKeyVFGURJIOVRUFQP-RAXLEYEMSA-N
XLogP2.73
TPSA128.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-3-(2-amino-4-methylanilino)-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

(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821583
4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823435
(Z)-N-(4-aminophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108818080
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823379
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
CID 108851027

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108823448) is 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is Cc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)c(N)c1.
What is the InChIKey of 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is VFGURJIOVRUFQP-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-2-7-16(15(20)8-11)21-10-13(9-19)17(23)22-14-5-3-12(4-6-14)18(24)25/h2-8,10,21H,20H2,1H3,(H,22,23)(H,24,25)/b13-10-.
What are the key properties of 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).