4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one

C21H26N2O3 — CID 54062999

IUPAC4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(CC2(C)C(=O)NCCN2Cc2ccccc2)cc1OC
InChIInChI=1S/C21H26N2O3/c1-21(14-17-9-10-18(25-2)19(13-17)26-3)20(24)22-11-12-23(21)15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,22,24)
InChIKeyMBAXMSQZMZQOJH-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.64
Rot. Bonds6

About 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one

4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 54062999) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one
PubChem CID54062999
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(CC2(C)C(=O)NCCN2Cc2ccccc2)cc1OC
InChIInChI=1S/C21H26N2O3/c1-21(14-17-9-10-18(25-2)19(13-17)26-3)20(24)22-11-12-23(21)15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,22,24)
InChIKeyMBAXMSQZMZQOJH-UHFFFAOYSA-N
XLogP2.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylpiperazin-2-one
CID 54431359
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 2063611
5-[(1-benzylpiperidin-4-yl)methyl]-5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11237008
4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63607709
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63608368
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 97054788
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
1-[(3,4-dimethoxyphenyl)methyl]-2,2,5,5-tetramethylpiperazine
CID 64840494
methyl 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969587
(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,3-bis[(1-phenyltetrazol-5-yl)methyl]imidazolidine-2,4-dione
CID 98371326
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one (CID 54062999) is 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one is COc1ccc(CC2(C)C(=O)NCCN2Cc2ccccc2)cc1OC.
What is the InChIKey of 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is MBAXMSQZMZQOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(14-17-9-10-18(25-2)19(13-17)26-3)20(24)22-11-12-23(21)15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3,(H,22,24).
What are the key properties of 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one?
4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 54062999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).