2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one

C8H15ClN2O — CID 3273405

IUPAC2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCN(C)CC1
InChIInChI=1S/C8H15ClN2O/c1-7(9)8(12)11-5-3-10(2)4-6-11/h7H,3-6H2,1-2H3
InChIKeyCIJWLHVXLPCHOY-UHFFFAOYSA-N
MW190.67 g/mol
LogP0.39
Rot. Bonds1

About 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one

2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 3273405) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID3273405
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCN(C)CC1
InChIInChI=1S/C8H15ClN2O/c1-7(9)8(12)11-5-3-10(2)4-6-11/h7H,3-6H2,1-2H3
InChIKeyCIJWLHVXLPCHOY-UHFFFAOYSA-N
XLogP0.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one (CID 3273405) is 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one is CC(Cl)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is CIJWLHVXLPCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-7(9)8(12)11-5-3-10(2)4-6-11/h7H,3-6H2,1-2H3.
What are the key properties of 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one?
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 190.67 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 3273405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).