1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride

C11H23ClN2O2 — CID 120570561

IUPAC1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride
SMILESCOCCCC(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C11H22N2O2.ClH/c1-9-10(2)13(7-6-12-9)11(14)5-4-8-15-3;/h9-10,12H,4-8H2,1-3H3;1H
InChIKeyISWJMYUAIFNSHH-UHFFFAOYSA-N
MW250.77 g/mol
LogP1.04
Rot. Bonds4

About 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride

1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride (PubChem CID 120570561) has the molecular formula C11H23ClN2O2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride
PubChem CID120570561
Molecular FormulaC11H23ClN2O2
Molecular Weight250.77 g/mol
Exact Mass250.14
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride
SMILESCOCCCC(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C11H22N2O2.ClH/c1-9-10(2)13(7-6-12-9)11(14)5-4-8-15-3;/h9-10,12H,4-8H2,1-3H3;1H
InChIKeyISWJMYUAIFNSHH-UHFFFAOYSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride (CID 120570561) is 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride is COCCCC(=O)N1CCNC(C)C1C.Cl.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride?
The InChIKey is ISWJMYUAIFNSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2.ClH/c1-9-10(2)13(7-6-12-9)11(14)5-4-8-15-3;/h9-10,12H,4-8H2,1-3H3;1H.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride?
1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride has a molecular weight of 250.77 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride is sourced from PubChem (CID 120570561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).