2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride

C13H18ClN3O — CID 20981830

IUPAC2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride
SMILESCN1CCN(N=CC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-15-7-9-16(10-8-15)14-11-13(17)12-5-3-2-4-6-12;/h2-6,11H,7-10H2,1H3;1H
InChIKeyMLHGPUHTAWQQOZ-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.52
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride

2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride (PubChem CID 20981830) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride
PubChem CID20981830
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride
SMILESCN1CCN(N=CC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-15-7-9-16(10-8-15)14-11-13(17)12-5-3-2-4-6-12;/h2-6,11H,7-10H2,1H3;1H
InChIKeyMLHGPUHTAWQQOZ-UHFFFAOYSA-N
XLogP1.52
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride (CID 20981830) is 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride is CN1CCN(N=CC(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride?
The InChIKey is MLHGPUHTAWQQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c1-15-7-9-16(10-8-15)14-11-13(17)12-5-3-2-4-6-12;/h2-6,11H,7-10H2,1H3;1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride?
2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)imino-1-phenylethanone;hydrochloride is sourced from PubChem (CID 20981830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).