1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone

C19H28N2O — CID 1121449

IUPAC1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C19H28N2O/c22-19(16-17-8-4-3-5-9-17)21-14-10-18(11-15-21)20-12-6-1-2-7-13-20/h3-5,8-9,18H,1-2,6-7,10-16H2
InChIKeyAXOUNSQWWNPPFI-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.10
Rot. Bonds3

About 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone

1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone (PubChem CID 1121449) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
PubChem CID1121449
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C19H28N2O/c22-19(16-17-8-4-3-5-9-17)21-14-10-18(11-15-21)20-12-6-1-2-7-13-20/h3-5,8-9,18H,1-2,6-7,10-16H2
InChIKeyAXOUNSQWWNPPFI-UHFFFAOYSA-N
XLogP3.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
2-anilino-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119842954
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537
1-[4-(azepan-1-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110667085
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone (CID 1121449) is 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is AXOUNSQWWNPPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c22-19(16-17-8-4-3-5-9-17)21-14-10-18(11-15-21)20-12-6-1-2-7-13-20/h3-5,8-9,18H,1-2,6-7,10-16H2.
What are the key properties of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone?
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 300.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 1121449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).