5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one

C10H19ClN2O — CID 28733468

IUPAC5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCN1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C10H19ClN2O/c1-12-6-8-13(9-7-12)10(14)4-2-3-5-11/h2-9H2,1H3
InChIKeyIFVDQPGABMCYOO-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.17
Rot. Bonds4

About 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one

5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one (PubChem CID 28733468) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one
PubChem CID28733468
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCN1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C10H19ClN2O/c1-12-6-8-13(9-7-12)10(14)4-2-3-5-11/h2-9H2,1H3
InChIKeyIFVDQPGABMCYOO-UHFFFAOYSA-N
XLogP1.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one (CID 28733468) is 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one is CN1CCN(C(=O)CCCCCl)CC1.
What is the InChIKey of 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one?
The InChIKey is IFVDQPGABMCYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-12-6-8-13(9-7-12)10(14)4-2-3-5-11/h2-9H2,1H3.
What are the key properties of 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one?
5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one has a molecular weight of 218.73 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-methylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 28733468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).