(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide

C20H18ClN3O2 — CID 108856504

IUPAC(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2c(C)cc(C)cc2Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c1-12-8-13(2)19(18(21)9-12)23-11-16(10-22)20(26)24-17-6-4-15(5-7-17)14(3)25/h4-9,11,23H,1-3H3,(H,24,26)/b16-11-
InChIKeyNEXUKNLBDPULJS-WJDWOHSUSA-N
MW367.84 g/mol
LogP4.62
Rot. Bonds5

About (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide

(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide (PubChem CID 108856504) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
PubChem CID108856504
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2c(C)cc(C)cc2Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c1-12-8-13(2)19(18(21)9-12)23-11-16(10-22)20(26)24-17-6-4-15(5-7-17)14(3)25/h4-9,11,23H,1-3H3,(H,24,26)/b16-11-
InChIKeyNEXUKNLBDPULJS-WJDWOHSUSA-N
XLogP4.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.62
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'}

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Related Compounds

(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828632
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108856416
(Z)-N-tert-butyl-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108837919
4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
CID 108851027
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-3-(2-chloro-4,6-dimethylanilino)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854639
(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108849610
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831603

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide (CID 108856504) is (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide is CC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2c(C)cc(C)cc2Cl)cc1.
What is the InChIKey of (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
The InChIKey is NEXUKNLBDPULJS-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-12-8-13(2)19(18(21)9-12)23-11-16(10-22)20(26)24-17-6-4-15(5-7-17)14(3)25/h4-9,11,23H,1-3H3,(H,24,26)/b16-11-.
What are the key properties of (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide?
(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide has a molecular weight of 367.84 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).