(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one

C21H23NO — CID 11324202

IUPAC(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(\c1ccccc1)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H23NO/c23-21(19-13-7-4-8-14-19)17-20(18-11-5-3-6-12-18)22-15-9-1-2-10-16-22/h3-8,11-14,17H,1-2,9-10,15-16H2/b20-17+
InChIKeyJLQSIDODBSFFCL-LVZFUZTISA-N
MW305.42 g/mol
LogP4.79
Rot. Bonds4

About (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one

(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one (PubChem CID 11324202) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one
PubChem CID11324202
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(\c1ccccc1)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H23NO/c23-21(19-13-7-4-8-14-19)17-20(18-11-5-3-6-12-18)22-15-9-1-2-10-16-22/h3-8,11-14,17H,1-2,9-10,15-16H2/b20-17+
InChIKeyJLQSIDODBSFFCL-LVZFUZTISA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,3-diphenyl-3-piperidin-1-ylprop-2-en-1-one
CID 6377486
(E)-2-phenyl-2-piperidin-1-ylethenediazonium
CID 134983730
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile
CID 10655579
(2E,4Z)-4-fluoro-1-phenyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 15866325
1-(2-fluorophenyl)-3-morpholin-4-yl-3-phenylprop-2-en-1-one
CID 4963082
1-[(Z)-2-(2-methylphenyl)-1-phenylethenyl]pyrrolidine
CID 135078220
1-[(E)-2-(2-methylphenyl)-1-phenylethenyl]pyrrolidine
CID 101409440
tris(2,3,4,5,6-pentafluorophenyl)-[(Z)-2-phenyl-2-piperidin-1-ylethenyl]silane
CID 177445819
(E)-3-phenyl-1-pyrrolidin-1-ylpent-2-en-1-one
CID 110297176
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525

Frequently Asked Questions

What is the IUPAC name of (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one (CID 11324202) is (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one is O=C(/C=C(\c1ccccc1)N1CCCCCC1)c1ccccc1.
What is the InChIKey of (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one?
The InChIKey is JLQSIDODBSFFCL-LVZFUZTISA-N. The full InChI is InChI=1S/C21H23NO/c23-21(19-13-7-4-8-14-19)17-20(18-11-5-3-6-12-18)22-15-9-1-2-10-16-22/h3-8,11-14,17H,1-2,9-10,15-16H2/b20-17+.
What are the key properties of (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one?
(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one has a molecular weight of 305.42 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 11324202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).