3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one

C20H29N3O2 — CID 46984429

IUPAC3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
SMILESO=C1NCCN(Cc2ccccc2)C1CC(=O)N1CCCCCCC1
InChIInChI=1S/C20H29N3O2/c24-19(22-12-7-2-1-3-8-13-22)15-18-20(25)21-11-14-23(18)16-17-9-5-4-6-10-17/h4-6,9-10,18H,1-3,7-8,11-16H2,(H,21,25)
InChIKeyLFPTYTHNGUXRPX-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.17
Rot. Bonds4

About 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one

3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one (PubChem CID 46984429) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one.

Molecular Properties

Compound Name3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
PubChem CID46984429
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
SMILESO=C1NCCN(Cc2ccccc2)C1CC(=O)N1CCCCCCC1
InChIInChI=1S/C20H29N3O2/c24-19(22-12-7-2-1-3-8-13-22)15-18-20(25)21-11-14-23(18)16-17-9-5-4-6-10-17/h4-6,9-10,18H,1-3,7-8,11-16H2,(H,21,25)
InChIKeyLFPTYTHNGUXRPX-UHFFFAOYSA-N
XLogP2.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475
4-benzyl-3-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 50968053
(3R)-4-benzyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 26333955
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
4-(2,2-diphenylethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45244864
(3R)-4-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95708042
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
(3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazin-2-one
CID 25377635
(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 25277529

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one?
The IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one (CID 46984429) is 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one.
What is the SMILES notation for 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one?
The canonical SMILES for 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one is O=C1NCCN(Cc2ccccc2)C1CC(=O)N1CCCCCCC1.
What is the InChIKey of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one?
The InChIKey is LFPTYTHNGUXRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-19(22-12-7-2-1-3-8-13-22)15-18-20(25)21-11-14-23(18)16-17-9-5-4-6-10-17/h4-6,9-10,18H,1-3,7-8,11-16H2,(H,21,25).
What are the key properties of 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one?
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one has a molecular weight of 343.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one is sourced from PubChem (CID 46984429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).