2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone

C21H30N2O2 — CID 95174940

IUPAC2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1CC(=O)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c1-17(24)23-14-6-5-11-20(23)16-21(25)22-13-7-10-19(12-15-22)18-8-3-2-4-9-18/h2-4,8-9,19-20H,5-7,10-16H2,1H3/t19-,20-/m0/s1
InChIKeyUZGOCSCEZMNWCV-PMACEKPBSA-N
MW342.48 g/mol
LogP3.57
Rot. Bonds3

About 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone

2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone (PubChem CID 95174940) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone
PubChem CID95174940
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@H]1CC(=O)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c1-17(24)23-14-6-5-11-20(23)16-21(25)22-13-7-10-19(12-15-22)18-8-3-2-4-9-18/h2-4,8-9,19-20H,5-7,10-16H2,1H3/t19-,20-/m0/s1
InChIKeyUZGOCSCEZMNWCV-PMACEKPBSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone with MolForge

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Related Compounds

benzyl 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-acetylpyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetate
CID 100993644
(1-aminocyclopropyl)-(4-phenylazepan-1-yl)methanone
CID 119770810
N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
CID 95174990
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
[2-(aminomethyl)piperidin-1-yl]-(4-phenylcyclohexyl)methanone
CID 119467931
(1-aminocyclopentyl)-(4-phenylazepan-1-yl)methanone;hydrochloride
CID 119316131
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 97280225
(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119174116
N-[2-oxo-2-[(4R)-4-phenylazepan-1-yl]ethyl]furan-3-carboxamide
CID 95180599
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone?
The IUPAC name of 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone (CID 95174940) is 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone?
The canonical SMILES for 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone is CC(=O)N1CCCC[C@H]1CC(=O)N1CCC[C@H](c2ccccc2)CC1.
What is the InChIKey of 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone?
The InChIKey is UZGOCSCEZMNWCV-PMACEKPBSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17(24)23-14-6-5-11-20(23)16-21(25)22-13-7-10-19(12-15-22)18-8-3-2-4-9-18/h2-4,8-9,19-20H,5-7,10-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone?
2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone has a molecular weight of 342.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone is sourced from PubChem (CID 95174940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).