4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid

C21H21N3O3 — CID 108848416

IUPAC4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-3-15-4-6-16(7-5-15)14(2)24-20(25)18(12-22)13-23-19-10-8-17(9-11-19)21(26)27/h4-11,13-14,23H,3H2,1-2H3,(H,24,25)(H,26,27)/b18-13-
InChIKeyRAVLCCAYBLZIRC-AQTBWJFISA-N
MW363.42 g/mol
LogP3.64
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108848416) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108848416
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H21N3O3/c1-3-15-4-6-16(7-5-15)14(2)24-20(25)18(12-22)13-23-19-10-8-17(9-11-19)21(26)27/h4-11,13-14,23H,3H2,1-2H3,(H,24,25)(H,26,27)/b18-13-
InChIKeyRAVLCCAYBLZIRC-AQTBWJFISA-N
XLogP3.64
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.64
H-Bond Donors ≤ 53
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'}

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Related Compounds

(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848644
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848538
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108848469
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848637
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848647
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848421
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108848534
3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
CID 108839873

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid (CID 108848416) is 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid is CCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is RAVLCCAYBLZIRC-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-15-4-6-16(7-5-15)14(2)24-20(25)18(12-22)13-23-19-10-8-17(9-11-19)21(26)27/h4-11,13-14,23H,3H2,1-2H3,(H,24,25)(H,26,27)/b18-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108848416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).