1-(azepan-1-yl)-3-phenylpropan-2-one

C15H21NO — CID 43794492

IUPAC1-(azepan-1-yl)-3-phenylpropan-2-one
SMILESO=C(Cc1ccccc1)CN1CCCCCC1
InChIInChI=1S/C15H21NO/c17-15(12-14-8-4-3-5-9-14)13-16-10-6-1-2-7-11-16/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyNDUSRZVQMPLXDZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.67
Rot. Bonds4

About 1-(azepan-1-yl)-3-phenylpropan-2-one

1-(azepan-1-yl)-3-phenylpropan-2-one (PubChem CID 43794492) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-phenylpropan-2-one
PubChem CID43794492
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(azepan-1-yl)-3-phenylpropan-2-one
SMILESO=C(Cc1ccccc1)CN1CCCCCC1
InChIInChI=1S/C15H21NO/c17-15(12-14-8-4-3-5-9-14)13-16-10-6-1-2-7-11-16/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyNDUSRZVQMPLXDZ-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylazepan-1-yl)-3-phenylpropan-2-one
CID 63623746
1-(3-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-one
CID 141149374
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-2-one
CID 81102981
1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-2-one
CID 62777093
1-phenyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-one
CID 62967368
1-(2-benzylprop-2-enyl)piperidine
CID 53360886
1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one
CID 113441826
1-[4-(2-phenylethyl)phenyl]-2-piperidin-1-ylethanone
CID 54451511
1-(2-methylpiperidin-1-yl)-3-phenylpropan-2-one
CID 43794410
1,3-diphenyl(213C)propan-2-one
CID 100945080
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-phenylpropan-2-one
CID 62023515
N,2-diphenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 23882390

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-phenylpropan-2-one?
The IUPAC name of 1-(azepan-1-yl)-3-phenylpropan-2-one (CID 43794492) is 1-(azepan-1-yl)-3-phenylpropan-2-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-phenylpropan-2-one?
The canonical SMILES for 1-(azepan-1-yl)-3-phenylpropan-2-one is O=C(Cc1ccccc1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-phenylpropan-2-one?
The InChIKey is NDUSRZVQMPLXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c17-15(12-14-8-4-3-5-9-14)13-16-10-6-1-2-7-11-16/h3-5,8-9H,1-2,6-7,10-13H2.
What are the key properties of 1-(azepan-1-yl)-3-phenylpropan-2-one?
1-(azepan-1-yl)-3-phenylpropan-2-one has a molecular weight of 231.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-phenylpropan-2-one is sourced from PubChem (CID 43794492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).