(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

C21H29N3O — CID 108830512

IUPAC(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C21H29N3O/c1-4-16(2)19-12-8-9-13-20(19)23-15-17(14-22)21(25)24(3)18-10-6-5-7-11-18/h8-9,12-13,15-16,18,23H,4-7,10-11H2,1-3H3/b17-15-
InChIKeyFVDJLKAZSSZUQH-ICFOKQHNSA-N
MW339.48 g/mol
LogP4.81
Rot. Bonds6

About (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 108830512) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID108830512
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C21H29N3O/c1-4-16(2)19-12-8-9-13-20(19)23-15-17(14-22)21(25)24(3)18-10-6-5-7-11-18/h8-9,12-13,15-16,18,23H,4-7,10-11H2,1-3H3/b17-15-
InChIKeyFVDJLKAZSSZUQH-ICFOKQHNSA-N
XLogP4.81
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
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'}

Analyze (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422
(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830481
(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108838404
N-(2-butan-2-ylphenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503858
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830256
(Z)-2-cyano-N-cyclohexyl-3-(4-ethylanilino)-N-methylprop-2-enamide
CID 108830370
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-2-cyano-N-cyclohexyl-3-(4-hydroxy-2-methylanilino)-N-methylprop-2-enamide
CID 108830280
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820084
(Z)-3-(4-aminoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830212
(Z)-2-cyano-N-cyclohexyl-3-(4-iodoanilino)-N-methylprop-2-enamide
CID 108830485

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (CID 108830512) is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is CCC(C)c1ccccc1N/C=C(/C#N)C(=O)N(C)C1CCCCC1.
What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is FVDJLKAZSSZUQH-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H29N3O/c1-4-16(2)19-12-8-9-13-20(19)23-15-17(14-22)21(25)24(3)18-10-6-5-7-11-18/h8-9,12-13,15-16,18,23H,4-7,10-11H2,1-3H3/b17-15-.
What are the key properties of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 108830512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).