1-[4-(3-chloropropyl)piperazin-1-yl]ethanone

C9H17ClN2O — CID 18413156

IUPAC1-[4-(3-chloropropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCCl)CC1
InChIInChI=1S/C9H17ClN2O/c1-9(13)12-7-5-11(6-8-12)4-2-3-10/h2-8H2,1H3
InChIKeySLCQJVMZSURPNQ-UHFFFAOYSA-N
MW204.70 g/mol
LogP0.78
Rot. Bonds3

About 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone

1-[4-(3-chloropropyl)piperazin-1-yl]ethanone (PubChem CID 18413156) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloropropyl)piperazin-1-yl]ethanone
PubChem CID18413156
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name1-[4-(3-chloropropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCCl)CC1
InChIInChI=1S/C9H17ClN2O/c1-9(13)12-7-5-11(6-8-12)4-2-3-10/h2-8H2,1H3
InChIKeySLCQJVMZSURPNQ-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 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone (CID 18413156) is 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCCl)CC1.
What is the InChIKey of 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone?
The InChIKey is SLCQJVMZSURPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-9(13)12-7-5-11(6-8-12)4-2-3-10/h2-8H2,1H3.
What are the key properties of 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone?
1-[4-(3-chloropropyl)piperazin-1-yl]ethanone 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 1-[4-(3-chloropropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 18413156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).