(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one

C21H23NO — CID 90608464

IUPAC(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C21H23NO/c23-21(15-14-18-9-3-1-4-10-18)22-16-8-7-13-20(17-22)19-11-5-2-6-12-19/h1-6,9-12,14-15,20H,7-8,13,16-17H2/b15-14+
InChIKeyUZJIAJLDKRVSNU-CCEZHUSRSA-N
MW305.42 g/mol
LogP4.50
Rot. Bonds3

About (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one

(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one (PubChem CID 90608464) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
PubChem CID90608464
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C21H23NO/c23-21(15-14-18-9-3-1-4-10-18)22-16-8-7-13-20(17-22)19-11-5-2-6-12-19/h1-6,9-12,14-15,20H,7-8,13,16-17H2/b15-14+
InChIKeyUZJIAJLDKRVSNU-CCEZHUSRSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
(E)-3-phenyl-1-(3-pyrazin-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 110102492
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44554331
(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699
(E)-1-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 124952111
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
CID 129355632
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 11862558
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one (CID 90608464) is (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one?
The InChIKey is UZJIAJLDKRVSNU-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H23NO/c23-21(15-14-18-9-3-1-4-10-18)22-16-8-7-13-20(17-22)19-11-5-2-6-12-19/h1-6,9-12,14-15,20H,7-8,13,16-17H2/b15-14+.
What are the key properties of (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one?
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one has a molecular weight of 305.42 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90608464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).