1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone

C14H23ClN2O2 — CID 52908095

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C14H23ClN2O2/c15-11-13(18)16-9-5-12(6-10-16)14(19)17-7-3-1-2-4-8-17/h12H,1-11H2
InChIKeyMTGHNEJOAHCQBK-UHFFFAOYSA-N
MW286.80 g/mol
LogP1.87
Rot. Bonds2

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone (PubChem CID 52908095) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
PubChem CID52908095
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C14H23ClN2O2/c15-11-13(18)16-9-5-12(6-10-16)14(19)17-7-3-1-2-4-8-17/h12H,1-11H2
InChIKeyMTGHNEJOAHCQBK-UHFFFAOYSA-N
XLogP1.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-cyclohexylethanone
CID 134029886
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
1-(azepan-1-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethanone
CID 46295186
2-cyclohexyloxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87000800
1-[4-(1-chloropiperidine-4-carbonyl)piperazin-1-yl]-2-cyclohexylethanone
CID 58615983
2-chloro-1-morpholin-4-ylethanone;2-chloro-1-piperidin-1-ylethanone
CID 21435705
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
piperidin-1-yl-(1-piperidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 3564554

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone (CID 52908095) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone is O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone?
The InChIKey is MTGHNEJOAHCQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2/c15-11-13(18)16-9-5-12(6-10-16)14(19)17-7-3-1-2-4-8-17/h12H,1-11H2.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone has a molecular weight of 286.80 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 52908095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).