4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid

C21H19N3O3 — CID 108834824

IUPAC4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESN#C/C(=C/NCc1ccc(C(=O)O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H19N3O3/c22-12-18(14-23-13-15-7-9-17(10-8-15)21(26)27)20(25)24-11-3-5-16-4-1-2-6-19(16)24/h1-2,4,6-10,14,23H,3,5,11,13H2,(H,26,27)/b18-14-
InChIKeyVTFWJIDVALSINP-JXAWBTAJSA-N
MW361.40 g/mol
LogP2.86
Rot. Bonds5

About 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid

4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (PubChem CID 108834824) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
PubChem CID108834824
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESN#C/C(=C/NCc1ccc(C(=O)O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H19N3O3/c22-12-18(14-23-13-15-7-9-17(10-8-15)21(26)27)20(25)24-11-3-5-16-4-1-2-6-19(16)24/h1-2,4,6-10,14,23H,3,5,11,13H2,(H,26,27)/b18-14-
InChIKeyVTFWJIDVALSINP-JXAWBTAJSA-N
XLogP2.86
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.86
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 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]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-[(4-chlorophenyl)methylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834727
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108834809
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108834827
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108834790
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
(Z)-3-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834898
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (CID 108834824) is 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is N#C/C(=C/NCc1ccc(C(=O)O)cc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The InChIKey is VTFWJIDVALSINP-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-12-18(14-23-13-15-7-9-17(10-8-15)21(26)27)20(25)24-11-3-5-16-4-1-2-6-19(16)24/h1-2,4,6-10,14,23H,3,5,11,13H2,(H,26,27)/b18-14-.
What are the key properties of 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108834824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).