4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

C24H31N3O — CID 124754176

IUPAC4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C[C@@H]3CCN(Cc4ccccc4)C3)CC2=O)c1
InChIInChI=1S/C24H31N3O/c1-19-12-20(2)14-23(13-19)27-11-10-26(18-24(27)28)17-22-8-9-25(16-22)15-21-6-4-3-5-7-21/h3-7,12-14,22H,8-11,15-18H2,1-2H3/t22-/m1/s1
InChIKeyNKRXFPPBOMWNKU-JOCHJYFZSA-N
MW377.53 g/mol
LogP3.47
Rot. Bonds5

About 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one (PubChem CID 124754176) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
PubChem CID124754176
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C[C@@H]3CCN(Cc4ccccc4)C3)CC2=O)c1
InChIInChI=1S/C24H31N3O/c1-19-12-20(2)14-23(13-19)27-11-10-26(18-24(27)28)17-22-8-9-25(16-22)15-21-6-4-3-5-7-21/h3-7,12-14,22H,8-11,15-18H2,1-2H3/t22-/m1/s1
InChIKeyNKRXFPPBOMWNKU-JOCHJYFZSA-N
XLogP3.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 56913986
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one
CID 6487972
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one
CID 56891187
3-(chloromethyl)-1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 63388705
1-benzyl-3-propylpyrrolidine
CID 12648211
1-(6-amino-3-pyridinyl)-4-benzylpiperazin-2-one
CID 69235175
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one
CID 56895855
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The IUPAC name of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one (CID 124754176) is 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The canonical SMILES for 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one is Cc1cc(C)cc(N2CCN(C[C@@H]3CCN(Cc4ccccc4)C3)CC2=O)c1.
What is the InChIKey of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
The InChIKey is NKRXFPPBOMWNKU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31N3O/c1-19-12-20(2)14-23(13-19)27-11-10-26(18-24(27)28)17-22-8-9-25(16-22)15-21-6-4-3-5-7-21/h3-7,12-14,22H,8-11,15-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one?
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one has a molecular weight of 377.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one is sourced from PubChem (CID 124754176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).