3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one

C23H34N2O2 — CID 110261979

IUPAC3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
SMILESCCC(=O)N1CCC(C2(C)CCCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H34N2O2/c1-3-21(26)24-17-12-20(13-18-24)23(2)14-7-8-15-25(22(23)27)16-11-19-9-5-4-6-10-19/h4-6,9-10,20H,3,7-8,11-18H2,1-2H3
InChIKeyQSMGDTIHXXRUGP-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.90
Rot. Bonds5

About 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one

3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one (PubChem CID 110261979) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
PubChem CID110261979
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
SMILESCCC(=O)N1CCC(C2(C)CCCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H34N2O2/c1-3-21(26)24-17-12-20(13-18-24)23(2)14-7-8-15-25(22(23)27)16-11-19-9-5-4-6-10-19/h4-6,9-10,20H,3,7-8,11-18H2,1-2H3
InChIKeyQSMGDTIHXXRUGP-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261956
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631297
(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
1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 110261947
(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
CID 95832138
1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one
CID 110261989
(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one
CID 95832139
2-(cyclobutanecarbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45238173
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-(2-cyclopentylacetyl)-9-(2-phenylethyl)-1,9-diazaspiro[4.5]decan-10-one
CID 162628512
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one?
The IUPAC name of 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one (CID 110261979) is 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one.
What is the SMILES notation for 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one?
The canonical SMILES for 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one is CCC(=O)N1CCC(C2(C)CCCCN(CCc3ccccc3)C2=O)CC1.
What is the InChIKey of 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one?
The InChIKey is QSMGDTIHXXRUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-3-21(26)24-17-12-20(13-18-24)23(2)14-7-8-15-25(22(23)27)16-11-19-9-5-4-6-10-19/h4-6,9-10,20H,3,7-8,11-18H2,1-2H3.
What are the key properties of 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one?
3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one has a molecular weight of 370.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one is sourced from PubChem (CID 110261979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).