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

C19H18N4O2 — CID 108857584

IUPAC4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)c1C
InChIInChI=1S/C19H18N4O2/c1-12-4-3-5-17(13(12)2)23-19(25)15(10-20)11-22-16-8-6-14(7-9-16)18(21)24/h3-9,11,22H,1-2H3,(H2,21,24)(H,23,25)/b15-11-
InChIKeyZWCRNQCPGKZCBS-PTNGSMBKSA-N
MW334.38 g/mol
LogP2.86
Rot. Bonds5

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

4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide (PubChem CID 108857584) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
PubChem CID108857584
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)c1C
InChIInChI=1S/C19H18N4O2/c1-12-4-3-5-17(13(12)2)23-19(25)15(10-20)11-22-16-8-6-14(7-9-16)18(21)24/h3-9,11,22H,1-2H3,(H2,21,24)(H,23,25)/b15-11-
InChIKeyZWCRNQCPGKZCBS-PTNGSMBKSA-N
XLogP2.86
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.86
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)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108857550
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108849388
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide (CID 108857584) is 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide is Cc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(N)=O)cc2)c1C.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
The InChIKey is ZWCRNQCPGKZCBS-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-4-3-5-17(13(12)2)23-19(25)15(10-20)11-22-16-8-6-14(7-9-16)18(21)24/h3-9,11,22H,1-2H3,(H2,21,24)(H,23,25)/b15-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide?
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide has a molecular weight of 334.38 g/mol, XLogP of 2.86, 5 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-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide is sourced from PubChem (CID 108857584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).