2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride

C12H23ClN2O — CID 119031731

IUPAC2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCCNCC1)N1CCCC1
InChIInChI=1S/C12H22N2O.ClH/c15-12(14-8-1-2-9-14)10-11-4-3-6-13-7-5-11;/h11,13H,1-10H2;1H
InChIKeyKOKVURVPCHBVBF-UHFFFAOYSA-N
MW246.78 g/mol
LogP1.81
Rot. Bonds2

About 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride

2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 119031731) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID119031731
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.O=C(CC1CCCNCC1)N1CCCC1
InChIInChI=1S/C12H22N2O.ClH/c15-12(14-8-1-2-9-14)10-11-4-3-6-13-7-5-11;/h11,13H,1-10H2;1H
InChIKeyKOKVURVPCHBVBF-UHFFFAOYSA-N
XLogP1.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride (CID 119031731) is 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride is Cl.O=C(CC1CCCNCC1)N1CCCC1.
What is the InChIKey of 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is KOKVURVPCHBVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.ClH/c15-12(14-8-1-2-9-14)10-11-4-3-6-13-7-5-11;/h11,13H,1-10H2;1H.
What are the key properties of 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride?
2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 246.78 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-yl)-1-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 119031731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).