4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one

C9H17ClN2O — CID 4658757

IUPAC4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C9H17ClN2O/c1-11-5-7-12(8-6-11)9(13)3-2-4-10/h2-8H2,1H3
InChIKeyAIPKHIUVOLIDPR-UHFFFAOYSA-N
MW204.70 g/mol
LogP0.78
Rot. Bonds3

About 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one

4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 4658757) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID4658757
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C9H17ClN2O/c1-11-5-7-12(8-6-11)9(13)3-2-4-10/h2-8H2,1H3
InChIKeyAIPKHIUVOLIDPR-UHFFFAOYSA-N
XLogP0.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.78
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 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one (CID 4658757) is 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one is CN1CCN(C(=O)CCCCl)CC1.
What is the InChIKey of 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is AIPKHIUVOLIDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-11-5-7-12(8-6-11)9(13)3-2-4-10/h2-8H2,1H3.
What are the key properties of 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one?
4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 204.70 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 4658757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).