(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide

C26H30N2O — CID 24996060

IUPAC(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide
SMILESCCCCCCc1ccc(/C=C(\C#N)C(=O)NC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C26H30N2O/c1-2-3-4-6-9-20-12-14-21(15-13-20)18-24(19-27)26(29)28-25(23-16-17-23)22-10-7-5-8-11-22/h5,7-8,10-15,18,23,25H,2-4,6,9,16-17H2,1H3,(H,28,29)/b24-18+
InChIKeyUCLIXTRGQRBUPP-HKOYGPOVSA-N
MW386.54 g/mol
LogP5.98
Rot. Bonds10

About (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide

(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide (PubChem CID 24996060) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide
PubChem CID24996060
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide
SMILESCCCCCCc1ccc(/C=C(\C#N)C(=O)NC(c2ccccc2)C2CC2)cc1
InChIInChI=1S/C26H30N2O/c1-2-3-4-6-9-20-12-14-21(15-13-20)18-24(19-27)26(29)28-25(23-16-17-23)22-10-7-5-8-11-22/h5,7-8,10-15,18,23,25H,2-4,6,9,16-17H2,1H3,(H,28,29)/b24-18+
InChIKeyUCLIXTRGQRBUPP-HKOYGPOVSA-N
XLogP5.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide (CID 24996060) is (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide is CCCCCCc1ccc(/C=C(\C#N)C(=O)NC(c2ccccc2)C2CC2)cc1.
What is the InChIKey of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide?
The InChIKey is UCLIXTRGQRBUPP-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H30N2O/c1-2-3-4-6-9-20-12-14-21(15-13-20)18-24(19-27)26(29)28-25(23-16-17-23)22-10-7-5-8-11-22/h5,7-8,10-15,18,23,25H,2-4,6,9,16-17H2,1H3,(H,28,29)/b24-18+.
What are the key properties of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide?
(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide has a molecular weight of 386.54 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-hexylphenyl)prop-2-enamide is sourced from PubChem (CID 24996060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).