(E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide

C18H21N3O2 — CID 2404077

IUPAC(E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H21N3O2/c1-13(22)20-17-9-7-14(8-10-17)11-15(12-19)18(23)21-16-5-3-2-4-6-16/h7-11,16H,2-6H2,1H3,(H,20,22)(H,21,23)/b15-11+
InChIKeyWCWDLTANUIIXDP-RVDMUPIBSA-N
MW311.39 g/mol
LogP3.00
Rot. Bonds4

About (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide

(E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 2404077) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID2404077
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H21N3O2/c1-13(22)20-17-9-7-14(8-10-17)11-15(12-19)18(23)21-16-5-3-2-4-6-16/h7-11,16H,2-6H2,1H3,(H,20,22)(H,21,23)/b15-11+
InChIKeyWCWDLTANUIIXDP-RVDMUPIBSA-N
XLogP3.00
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide (CID 2404077) is (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide is CC(=O)Nc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is WCWDLTANUIIXDP-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13(22)20-17-9-7-14(8-10-17)11-15(12-19)18(23)21-16-5-3-2-4-6-16/h7-11,16H,2-6H2,1H3,(H,20,22)(H,21,23)/b15-11+.
What are the key properties of (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
(E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 311.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 2404077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).