2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide

C24H28N2O2 — CID 4129645

IUPAC2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C24H28N2O2/c1-3-4-5-9-16-28-23-14-12-20(13-15-23)17-22(18-25)24(27)26-19(2)21-10-7-6-8-11-21/h6-8,10-15,17,19H,3-5,9,16H2,1-2H3,(H,26,27)
InChIKeyOQLSRKSQKJFYBV-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.43
Rot. Bonds10

About 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide

2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide (PubChem CID 4129645) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
PubChem CID4129645
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C24H28N2O2/c1-3-4-5-9-16-28-23-14-12-20(13-15-23)17-22(18-25)24(27)26-19(2)21-10-7-6-8-11-21/h6-8,10-15,17,19H,3-5,9,16H2,1-2H3,(H,26,27)
InChIKeyOQLSRKSQKJFYBV-UHFFFAOYSA-N
XLogP5.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 4710699
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
4-[[4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126245006
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 3766496
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 44784692
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
methyl 4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]benzoate
CID 2438064
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide (CID 4129645) is 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide is CCCCCCOc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is OQLSRKSQKJFYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-3-4-5-9-16-28-23-14-12-20(13-15-23)17-22(18-25)24(27)26-19(2)21-10-7-6-8-11-21/h6-8,10-15,17,19H,3-5,9,16H2,1-2H3,(H,26,27).
What are the key properties of 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide?
2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 376.50 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 4129645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).