4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

C23H18N4O3 — CID 108823323

IUPAC4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N4O3/c24-14-17(22(28)26-19-10-6-16(7-11-19)23(29)30)15-27(20-4-2-1-3-5-20)21-12-8-18(25)9-13-21/h1-13,15H,25H2,(H,26,28)(H,29,30)/b17-15-
InChIKeyRWRVVAKOYAGLQN-ICFOKQHNSA-N
MW398.42 g/mol
LogP4.15
Rot. Bonds6

About 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108823323) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108823323
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N4O3/c24-14-17(22(28)26-19-10-6-16(7-11-19)23(29)30)15-27(20-4-2-1-3-5-20)21-12-8-18(25)9-13-21/h1-13,15H,25H2,(H,26,28)(H,29,30)/b17-15-
InChIKeyRWRVVAKOYAGLQN-ICFOKQHNSA-N
XLogP4.15
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823379
(Z)-3-(N-(4-aminophenyl)anilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854543
3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817729
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
(Z)-N-(4-aminophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108818136
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid
CID 108823316
(Z)-2-cyano-3-(N-methylanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841875

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108823323) is 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/N(c1ccccc1)c1ccc(N)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is RWRVVAKOYAGLQN-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H18N4O3/c24-14-17(22(28)26-19-10-6-16(7-11-19)23(29)30)15-27(20-4-2-1-3-5-20)21-12-8-18(25)9-13-21/h1-13,15H,25H2,(H,26,28)(H,29,30)/b17-15-.
What are the key properties of 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).