4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one

C12H16ClN3O — CID 113315772

IUPAC4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClN3O/c1-12(2)11(17)15-5-6-16(12)10-7-8(13)3-4-9(10)14/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyKNKXFQCBLGTJAW-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.64
Rot. Bonds1

About 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one

4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one (PubChem CID 113315772) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one
PubChem CID113315772
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1c1cc(Cl)ccc1N
InChIInChI=1S/C12H16ClN3O/c1-12(2)11(17)15-5-6-16(12)10-7-8(13)3-4-9(10)14/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyKNKXFQCBLGTJAW-UHFFFAOYSA-N
XLogP1.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one (CID 113315772) is 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1c1cc(Cl)ccc1N.
What is the InChIKey of 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is KNKXFQCBLGTJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-12(2)11(17)15-5-6-16(12)10-7-8(13)3-4-9(10)14/h3-4,7H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one?
4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 113315772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).