1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one

C21H32N2O — CID 13345092

IUPAC1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H32N2O/c1-18(21(24)23-13-7-2-3-8-14-23)22-15-11-20(12-16-22)17-19-9-5-4-6-10-19/h4-6,9-10,18,20H,2-3,7-8,11-17H2,1H3
InChIKeyWAJIVVNVFPUUQE-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.73
Rot. Bonds4

About 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one

1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one (PubChem CID 13345092) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
PubChem CID13345092
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H32N2O/c1-18(21(24)23-13-7-2-3-8-14-23)22-15-11-20(12-16-22)17-19-9-5-4-6-10-19/h4-6,9-10,18,20H,2-3,7-8,11-17H2,1H3
InChIKeyWAJIVVNVFPUUQE-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 136524901
(2S)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 95648489
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
(3R)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 100840635
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396797
2-(4-benzylpiperidin-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023755
(2R)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 34894788
1-(4-benzylpiperidin-1-yl)-2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 55832301
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356295
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9445663

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one (CID 13345092) is 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one is CC(C(=O)N1CCCCCC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one?
The InChIKey is WAJIVVNVFPUUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-18(21(24)23-13-7-2-3-8-14-23)22-15-11-20(12-16-22)17-19-9-5-4-6-10-19/h4-6,9-10,18,20H,2-3,7-8,11-17H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one?
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one has a molecular weight of 328.50 g/mol, XLogP of 3.73, 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)-2-(4-benzylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 13345092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).