4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide

C21H22N4O2 — CID 108849388

IUPAC4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H22N4O2/c1-3-14-6-5-7-15(4-2)19(14)25-21(27)17(12-22)13-24-18-10-8-16(9-11-18)20(23)26/h5-11,13,24H,3-4H2,1-2H3,(H2,23,26)(H,25,27)/b17-13-
InChIKeyFJNCEZNREPSMGX-LGMDPLHJSA-N
MW362.43 g/mol
LogP3.37
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide

4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108849388) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108849388
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H22N4O2/c1-3-14-6-5-7-15(4-2)19(14)25-21(27)17(12-22)13-24-18-10-8-16(9-11-18)20(23)26/h5-11,13,24H,3-4H2,1-2H3,(H2,23,26)(H,25,27)/b17-13-
InChIKeyFJNCEZNREPSMGX-LGMDPLHJSA-N
XLogP3.37
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.37
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'}

Analyze 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide 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-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108857584
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide (CID 108849388) is 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is FJNCEZNREPSMGX-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-14-6-5-7-15(4-2)19(14)25-21(27)17(12-22)13-24-18-10-8-16(9-11-18)20(23)26/h5-11,13,24H,3-4H2,1-2H3,(H2,23,26)(H,25,27)/b17-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 362.43 g/mol, XLogP of 3.37, 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-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108849388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).