2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide

C20H27N3O — CID 3674797

IUPAC2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H27N3O/c1-3-23(4-2)19-12-10-16(11-13-19)14-17(15-21)20(24)22-18-8-6-5-7-9-18/h10-14,18H,3-9H2,1-2H3,(H,22,24)
InChIKeyOQTZFODEDKEWCJ-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.89
Rot. Bonds6

About 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide

2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide (PubChem CID 3674797) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
PubChem CID3674797
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H27N3O/c1-3-23(4-2)19-12-10-16(11-13-19)14-17(15-21)20(24)22-18-8-6-5-7-9-18/h10-14,18H,3-9H2,1-2H3,(H,22,24)
InChIKeyOQTZFODEDKEWCJ-UHFFFAOYSA-N
XLogP3.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3551166
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198831
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
(Z)-2-cyano-N-cyclohexyl-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108831610
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 122683876
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 801668
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-N-cyclohexyl-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enamide
CID 126009751
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide (CID 3674797) is 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide is CCN(CC)c1ccc(C=C(C#N)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide?
The InChIKey is OQTZFODEDKEWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-23(4-2)19-12-10-16(11-13-19)14-17(15-21)20(24)22-18-8-6-5-7-9-18/h10-14,18H,3-9H2,1-2H3,(H,22,24).
What are the key properties of 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide?
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide has a molecular weight of 325.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 3674797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).