1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione

C12H14ClN3O2 — CID 62927376

IUPAC1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(Cl)c(N)c2)C(=O)C1=O
InChIInChI=1S/C12H14ClN3O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3
InChIKeyQNNCRJVCIBRIBA-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.72
Rot. Bonds2

About 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione

1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 62927376) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID62927376
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(Cl)c(N)c2)C(=O)C1=O
InChIInChI=1S/C12H14ClN3O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3
InChIKeyQNNCRJVCIBRIBA-UHFFFAOYSA-N
XLogP0.72
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione (CID 62927376) is 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2ccc(Cl)c(N)c2)C(=O)C1=O.
What is the InChIKey of 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is QNNCRJVCIBRIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-15-4-5-16(12(18)11(15)17)7-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione?
1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 267.72 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 62927376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).