1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one

C21H32N2O — CID 110261989

IUPAC1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one
SMILESCN1CCCCC(C)(C2CCN(CCc3ccccc3)CC2)C1=O
InChIInChI=1S/C21H32N2O/c1-21(13-6-7-14-22(2)20(21)24)19-11-16-23(17-12-19)15-10-18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-17H2,1-2H3
InChIKeyOPYICIMLMKGZHD-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.59
Rot. Bonds4

About 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one

1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one (PubChem CID 110261989) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one
PubChem CID110261989
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one
SMILESCN1CCCCC(C)(C2CCN(CCc3ccccc3)CC2)C1=O
InChIInChI=1S/C21H32N2O/c1-21(13-6-7-14-22(2)20(21)24)19-11-16-23(17-12-19)15-10-18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-17H2,1-2H3
InChIKeyOPYICIMLMKGZHD-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
CID 110261979
3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261956
3-[1-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]-1,3-dimethylazepan-2-one
CID 110261928
(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 92631337
3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 110261891
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631297
1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 110261947
4-phenyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 155872026
2-hydroxy-2,4-dimethyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 154663471
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008
1-methyl-8-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 26336960

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one?
The IUPAC name of 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one (CID 110261989) is 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one.
What is the SMILES notation for 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one?
The canonical SMILES for 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one is CN1CCCCC(C)(C2CCN(CCc3ccccc3)CC2)C1=O.
What is the InChIKey of 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one?
The InChIKey is OPYICIMLMKGZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-21(13-6-7-14-22(2)20(21)24)19-11-16-23(17-12-19)15-10-18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-17H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one?
1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one has a molecular weight of 328.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 110261989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).