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

C21H26N2O2 — CID 24716577

IUPAC1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(CN2CCN(c3cccc(C)c3C)C(=O)C2C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-6-5-7-20(16(15)2)23-13-12-22(17(3)21(23)24)14-18-8-10-19(25-4)11-9-18/h5-11,17H,12-14H2,1-4H3
InChIKeyKADXBRYZHDKRKP-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.55
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 24716577) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
PubChem CID24716577
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(CN2CCN(c3cccc(C)c3C)C(=O)C2C)cc1
InChIInChI=1S/C21H26N2O2/c1-15-6-5-7-20(16(15)2)23-13-12-22(17(3)21(23)24)14-18-8-10-19(25-4)11-9-18/h5-11,17H,12-14H2,1-4H3
InChIKeyKADXBRYZHDKRKP-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one (CID 24716577) is 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one is COc1ccc(CN2CCN(c3cccc(C)c3C)C(=O)C2C)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is KADXBRYZHDKRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-6-5-7-20(16(15)2)23-13-12-22(17(3)21(23)24)14-18-8-10-19(25-4)11-9-18/h5-11,17H,12-14H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one?
1-(2,3-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 1-(2,3-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 24716577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).