4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one

C12H14ClN3O2 — CID 64682228

IUPAC4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(N)c(Cl)c2)CC1=O
InChIInChI=1S/C12H14ClN3O2/c1-15-4-5-16(7-11(15)17)12(18)8-2-3-10(14)9(13)6-8/h2-3,6H,4-5,7,14H2,1H3
InChIKeyIRSSNBMZENKEEC-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.84
Rot. Bonds1

About 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one

4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one (PubChem CID 64682228) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
PubChem CID64682228
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(N)c(Cl)c2)CC1=O
InChIInChI=1S/C12H14ClN3O2/c1-15-4-5-16(7-11(15)17)12(18)8-2-3-10(14)9(13)6-8/h2-3,6H,4-5,7,14H2,1H3
InChIKeyIRSSNBMZENKEEC-UHFFFAOYSA-N
XLogP0.84
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.84
H-Bond Donors ≤ 51
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-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one?
The IUPAC name of 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one (CID 64682228) is 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one is CN1CCN(C(=O)c2ccc(N)c(Cl)c2)CC1=O.
What is the InChIKey of 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one?
The InChIKey is IRSSNBMZENKEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-15-4-5-16(7-11(15)17)12(18)8-2-3-10(14)9(13)6-8/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one?
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one has a molecular weight of 267.72 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 64682228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).