(Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide

C21H29N3O — CID 108830019

IUPAC(Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide
SMILESCC1CCCCC1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H29N3O/c1-16(2)24(15-18-10-5-4-6-11-18)21(25)19(13-22)14-23-20-12-8-7-9-17(20)3/h4-6,10-11,14,16-17,20,23H,7-9,12,15H2,1-3H3/b19-14-
InChIKeyYDKFYZQBWLGSNK-RGEXLXHISA-N
MW339.48 g/mol
LogP4.00
Rot. Bonds6

About (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide

(Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide (PubChem CID 108830019) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide
PubChem CID108830019
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide
SMILESCC1CCCCC1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H29N3O/c1-16(2)24(15-18-10-5-4-6-11-18)21(25)19(13-22)14-23-20-12-8-7-9-17(20)3/h4-6,10-11,14,16-17,20,23H,7-9,12,15H2,1-3H3/b19-14-
InChIKeyYDKFYZQBWLGSNK-RGEXLXHISA-N
XLogP4.00
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 ≤ 54.00
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'}

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Related Compounds

N-[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108830115
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(1-phenylethyl)prop-2-enamide
CID 108840058
(Z)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112
(Z)-3-(4-acetylanilino)-N-benzyl-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829942
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-N-benzyl-2-cyano-N-propan-2-yl-3-(1,3-thiazol-2-ylamino)prop-2-enamide
CID 108829976

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide (CID 108830019) is (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide is CC1CCCCC1N/C=C(/C#N)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide?
The InChIKey is YDKFYZQBWLGSNK-RGEXLXHISA-N. The full InChI is InChI=1S/C21H29N3O/c1-16(2)24(15-18-10-5-4-6-11-18)21(25)19(13-22)14-23-20-12-8-7-9-17(20)3/h4-6,10-11,14,16-17,20,23H,7-9,12,15H2,1-3H3/b19-14-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-[(2-methylcyclohexyl)amino]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).