1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one

C20H31N3O2 — CID 111116576

IUPAC1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESCC1(C)CN(CC(O)CN2CCCC2=O)CCN1Cc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-20(2)16-21(14-18(24)15-22-10-6-9-19(22)25)11-12-23(20)13-17-7-4-3-5-8-17/h3-5,7-8,18,24H,6,9-16H2,1-2H3
InChIKeyJCXOYAXYDBJZAW-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.57
Rot. Bonds6

About 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one

1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one (PubChem CID 111116576) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
PubChem CID111116576
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
SMILESCC1(C)CN(CC(O)CN2CCCC2=O)CCN1Cc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-20(2)16-21(14-18(24)15-22-10-6-9-19(22)25)11-12-23(20)13-17-7-4-3-5-8-17/h3-5,7-8,18,24H,6,9-16H2,1-2H3
InChIKeyJCXOYAXYDBJZAW-UHFFFAOYSA-N
XLogP1.57
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidin-2-one
CID 42625491
1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 23584597
1-[3-(benzylamino)-2-hydroxypropyl]pyrrolidin-2-one
CID 10957051
1-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]piperidin-2-one
CID 139437746
1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one;dihydrochloride
CID 23584596
1-[3-(4-benzylidenepiperidin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111799526
1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one;dihydrochloride
CID 23584725
1-[(2S)-3-benzylsulfonyl-2-hydroxypropyl]pyrrolidin-2-one
CID 1478646
2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid
CID 119135339
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
1-[2-hydroxy-3-(4-phenoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 111116460
1-[3-[ethyl(2-phenylethyl)amino]-2-hydroxypropyl]pyrrolidin-2-one
CID 111116400

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one (CID 111116576) is 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one is CC1(C)CN(CC(O)CN2CCCC2=O)CCN1Cc1ccccc1.
What is the InChIKey of 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
The InChIKey is JCXOYAXYDBJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2)16-21(14-18(24)15-22-10-6-9-19(22)25)11-12-23(20)13-17-7-4-3-5-8-17/h3-5,7-8,18,24H,6,9-16H2,1-2H3.
What are the key properties of 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one?
1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one has a molecular weight of 345.49 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-hydroxypropyl]pyrrolidin-2-one is sourced from PubChem (CID 111116576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).