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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Related Compounds

6-Chloro-1,4-dihydro-2,3-quinoxalinedione
CID 81143
Nbd-556
CID 1570601
1-[4-(4-Chlorophenyl)piperazin-1-yl]ethan-1-one
CID 258327
Ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate
CID 104609
7-Chloro-3,4-dihydro-1H-quinoxalin-2-one
CID 285323
2-(5-Chloro-2-morpholin-4-ylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4880691
Quinoxalinone deriv. 6h
CID 5327798
Quinoxalinone deriv. 6i
CID 5327799
Quinoxalinone deriv. 6j
CID 5327800
N-(4-Chloro-3-Fluorophenyl)-N'-(1,2,2,6,6-Pentamethylpiperidin-4-Yl)ethanediamide
CID 46200212
N-(3-chlorophenyl)-2-piperidin-1-ylacetamide
CID 16188853
5-Chloro-2-(4-methyl-1-piperazinyl)benzenamine
CID 2104082

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).