1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride

C8H16Cl2N2O2 — CID 86696298

IUPAC1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride
SMILESCC(Cl)OC(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C8H15ClN2O2.ClH/c1-7(9)13-8(12)11-5-3-10(2)4-6-11;/h7H,3-6H2,1-2H3;1H
InChIKeyHUXUFOXPUHIMPJ-UHFFFAOYSA-N
MW243.13 g/mol
LogP1.38
Rot. Bonds1

About 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride

1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride (PubChem CID 86696298) has the molecular formula C8H16Cl2N2O2 and a molecular weight of 243.13 g/mol. Its IUPAC name is 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride
PubChem CID86696298
Molecular FormulaC8H16Cl2N2O2
Molecular Weight243.13 g/mol
Exact Mass242.06
IUPAC Name1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride
SMILESCC(Cl)OC(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C8H15ClN2O2.ClH/c1-7(9)13-8(12)11-5-3-10(2)4-6-11;/h7H,3-6H2,1-2H3;1H
InChIKeyHUXUFOXPUHIMPJ-UHFFFAOYSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride (CID 86696298) is 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride is CC(Cl)OC(=O)N1CCN(C)CC1.Cl.
What is the InChIKey of 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is HUXUFOXPUHIMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O2.ClH/c1-7(9)13-8(12)11-5-3-10(2)4-6-11;/h7H,3-6H2,1-2H3;1H.
What are the key properties of 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride?
1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 243.13 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 4-methylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 86696298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).