(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

C25H27N3O — CID 57403031

IUPAC(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C25H27N3O/c26-18-22(17-19-9-13-23(14-10-19)28-15-5-2-6-16-28)25(29)27-24(21-11-12-21)20-7-3-1-4-8-20/h1,3-4,7-10,13-14,17,21,24H,2,5-6,11-12,15-16H2,(H,27,29)/b22-17+
InChIKeyDURJNLSQUMSRQA-OQKWZONESA-N
MW385.51 g/mol
LogP4.85
Rot. Bonds6

About (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 57403031) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID57403031
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C25H27N3O/c26-18-22(17-19-9-13-23(14-10-19)28-15-5-2-6-16-28)25(29)27-24(21-11-12-21)20-7-3-1-4-8-20/h1,3-4,7-10,13-14,17,21,24H,2,5-6,11-12,15-16H2,(H,27,29)/b22-17+
InChIKeyDURJNLSQUMSRQA-OQKWZONESA-N
XLogP4.85
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.85
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'}

Analyze (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 57403031) is (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is DURJNLSQUMSRQA-OQKWZONESA-N. The full InChI is InChI=1S/C25H27N3O/c26-18-22(17-19-9-13-23(14-10-19)28-15-5-2-6-16-28)25(29)27-24(21-11-12-21)20-7-3-1-4-8-20/h1,3-4,7-10,13-14,17,21,24H,2,5-6,11-12,15-16H2,(H,27,29)/b22-17+.
What are the key properties of (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 385.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[cyclopropyl(phenyl)methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 57403031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).