(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one

C21H26N2O2 — CID 93321187

IUPAC(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(CN2CCN(c3ccc(C)c(C)c3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-5-8-19(13-16(15)2)23-12-11-22(17(3)21(23)24)14-18-6-9-20(25-4)10-7-18/h5-10,13,17H,11-12,14H2,1-4H3/t17-/m0/s1
InChIKeyABVWOEKITRHTBU-KRWDZBQOSA-N
MW338.45 g/mol
LogP3.55
Rot. Bonds4

About (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one

(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 93321187) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
PubChem CID93321187
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(CN2CCN(c3ccc(C)c(C)c3)C(=O)[C@@H]2C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-5-8-19(13-16(15)2)23-12-11-22(17(3)21(23)24)14-18-6-9-20(25-4)10-7-18/h5-10,13,17H,11-12,14H2,1-4H3/t17-/m0/s1
InChIKeyABVWOEKITRHTBU-KRWDZBQOSA-N
XLogP3.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93321115
4-[(4-methoxyphenyl)methyl]-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 24716569
(3R)-1-(2-methoxy-5-methylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 93292204
4-[(4-methoxyphenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]piperazin-2-one
CID 46035768
1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
CID 24716577
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 56900389
1-(3-fluoro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 24716309
methyl 4-[[(2S)-4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 93322458
methyl 4-[[4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 42682810
methyl 4-[[(2R)-4-(3-chloro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 93322457
(3S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 95729785
(3S)-4-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93319688

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one (CID 93321187) is (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one is COc1ccc(CN2CCN(c3ccc(C)c(C)c3)C(=O)[C@@H]2C)cc1.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is ABVWOEKITRHTBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-5-8-19(13-16(15)2)23-12-11-22(17(3)21(23)24)14-18-6-9-20(25-4)10-7-18/h5-10,13,17H,11-12,14H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
(3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 338.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 93321187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).