2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide

C18H23N3O — CID 5210123

IUPAC2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide
SMILESCC(Nc1ccc(C)cc1)=C(C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C18H23N3O/c1-13-8-10-16(11-9-13)20-14(2)17(12-19)18(22)21-15-6-4-3-5-7-15/h8-11,15,20H,3-7H2,1-2H3,(H,21,22)
InChIKeyMJGJVGBXRFICBS-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.65
Rot. Bonds4

About 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide

2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide (PubChem CID 5210123) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide
PubChem CID5210123
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide
SMILESCC(Nc1ccc(C)cc1)=C(C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C18H23N3O/c1-13-8-10-16(11-9-13)20-14(2)17(12-19)18(22)21-15-6-4-3-5-7-15/h8-11,15,20H,3-7H2,1-2H3,(H,21,22)
InChIKeyMJGJVGBXRFICBS-UHFFFAOYSA-N
XLogP3.65
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-cycloheptyl-N'-(4-methylphenyl)oxamide
CID 2287607
N-cyclododecyl-N'-(4-methylphenyl)oxamide
CID 2924110
N'-[[4-(cyclohexylamino)-4-oxobutan-2-ylidene]amino]-N-(4-methylphenyl)oxamide
CID 3489844
5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353871
N-cyclooctyl-4-methylbenzamide
CID 3995245
4-acetamido-N-cyclooctylbenzamide
CID 2990044
N-cyclohexyl-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585513
N-cyclopentyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168609092
(Z)-2-cyano-3-(cyclopropylamino)-N-(4-methylphenyl)prop-2-enamide
CID 108817434
N-cyclopentyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 27171227
N-cyclohexyl-N'-phenyloxamide
CID 2271218
(Z)-2-cyano-3-(cyclopentylamino)but-2-enamide
CID 934086

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide (CID 5210123) is 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide is CC(Nc1ccc(C)cc1)=C(C#N)C(=O)NC1CCCCC1.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide?
The InChIKey is MJGJVGBXRFICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-8-10-16(11-9-13)20-14(2)17(12-19)18(22)21-15-6-4-3-5-7-15/h8-11,15,20H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide?
2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide has a molecular weight of 297.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-(4-methylanilino)but-2-enamide is sourced from PubChem (CID 5210123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).