3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one

C19H27N3O2 — CID 110283147

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one
SMILESO=C(CC1NCCN(Cc2ccccc2)C1=O)N1CCCCCC1
InChIInChI=1S/C19H27N3O2/c23-18(21-11-6-1-2-7-12-21)14-17-19(24)22(13-10-20-17)15-16-8-4-3-5-9-16/h3-5,8-9,17,20H,1-2,6-7,10-15H2
InChIKeyTXHPCGLGKPGHMC-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.78
Rot. Bonds4

About 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one

3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one (PubChem CID 110283147) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one
PubChem CID110283147
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one
SMILESO=C(CC1NCCN(Cc2ccccc2)C1=O)N1CCCCCC1
InChIInChI=1S/C19H27N3O2/c23-18(21-11-6-1-2-7-12-21)14-17-19(24)22(13-10-20-17)15-16-8-4-3-5-9-16/h3-5,8-9,17,20H,1-2,6-7,10-15H2
InChIKeyTXHPCGLGKPGHMC-UHFFFAOYSA-N
XLogP1.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperazin-2-one
CID 110283814
1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one;hydrochloride
CID 110283805
3-[2-(azepan-1-yl)-2-oxoethyl]-1-[(3-bromophenyl)methyl]piperazin-2-one;hydrochloride
CID 110283633
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one;hydrochloride
CID 110283156
1-[(3,5-difluorophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperazin-2-one
CID 110283912
2-(4-benzyl-3-oxopiperazin-2-yl)acetamide;hydrochloride
CID 110283164
2-(4-benzyl-3-oxopiperazin-2-yl)-N-cyclohexylacetamide;hydrochloride
CID 110283193
(3R)-1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 164638859
3-[2-(azepan-1-yl)-2-oxoethyl]-1-(cyclobutylmethyl)piperazin-2-one
CID 110283438
2-(4-benzyl-3-oxopiperazin-2-yl)-N-cyclopropylacetamide
CID 110283187
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-propylpiperazin-2-one
CID 110282733
2-(4-benzyl-3-oxopiperazin-2-yl)-N,N-diethylacetamide;hydrochloride
CID 110283124

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one (CID 110283147) is 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one is O=C(CC1NCCN(Cc2ccccc2)C1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one?
The InChIKey is TXHPCGLGKPGHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-18(21-11-6-1-2-7-12-21)14-17-19(24)22(13-10-20-17)15-16-8-4-3-5-9-16/h3-5,8-9,17,20H,1-2,6-7,10-15H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one?
3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one has a molecular weight of 329.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzylpiperazin-2-one is sourced from PubChem (CID 110283147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).