4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one

C12H16ClN3O — CID 55227245

IUPAC4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-2-10-12(17)15-5-6-16(10)11-4-3-8(14)7-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3,(H,15,17)
InChIKeyVAFIBECXIRHBSP-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.64
Rot. Bonds2

About 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one

4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one (PubChem CID 55227245) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
PubChem CID55227245
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-2-10-12(17)15-5-6-16(10)11-4-3-8(14)7-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3,(H,15,17)
InChIKeyVAFIBECXIRHBSP-UHFFFAOYSA-N
XLogP1.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one (CID 55227245) is 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1ccc(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one?
The InChIKey is VAFIBECXIRHBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-2-10-12(17)15-5-6-16(10)11-4-3-8(14)7-9(11)13/h3-4,7,10H,2,5-6,14H2,1H3,(H,15,17).
What are the key properties of 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one?
4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 55227245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).