1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine

C11H23ClN2O — CID 104649698

IUPAC1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
SMILESCOCCCCN1CCN(CCCl)CC1
InChIInChI=1S/C11H23ClN2O/c1-15-11-3-2-5-13-7-9-14(6-4-12)10-8-13/h2-11H2,1H3
InChIKeyPLFDFTGXJXZAJI-UHFFFAOYSA-N
MW234.77 g/mol
LogP1.27
Rot. Bonds7

About 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine

1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine (PubChem CID 104649698) has the molecular formula C11H23ClN2O and a molecular weight of 234.77 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
PubChem CID104649698
Molecular FormulaC11H23ClN2O
Molecular Weight234.77 g/mol
Exact Mass234.15
IUPAC Name1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
SMILESCOCCCCN1CCN(CCCl)CC1
InChIInChI=1S/C11H23ClN2O/c1-15-11-3-2-5-13-7-9-14(6-4-12)10-8-13/h2-11H2,1H3
InChIKeyPLFDFTGXJXZAJI-UHFFFAOYSA-N
XLogP1.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-Methoxybutyl)-4-methylpiperazine
CID 68102477
1-Ethyl-4-(4-methoxybutyl)piperazine
CID 142386127
Ethane;1-(4-methoxybutyl)-4-methylpiperazine
CID 154643056
1-Butyl-4-(4-methoxybutyl)piperazine
CID 164933279
1-(4-Methoxybutyl)-4-propylpiperazine
CID 175310623
1-(2-Chloroethyl)-4-(3-methoxypropyl)piperazine
CID 63386923
N-(2-chloroethyl)-N-(2-morpholin-4-ylethyl)butan-1-amine
CID 63389326
1-(2-Chloroethyl)-4-(3-ethoxypropyl)piperazine
CID 65177834
N-butyl-N-(2-chloroethyl)-4-methoxybutan-1-amine
CID 104649693
N-(2-chloroethyl)-4-methoxy-N-methylbutan-1-amine
CID 104649696
N-(2-chloroethyl)-N-ethyl-4-methoxybutan-1-amine
CID 104649699
N-(2-chloroethyl)-4-methoxy-N-propylbutan-1-amine
CID 104649702

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine (CID 104649698) is 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine is COCCCCN1CCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine?
The InChIKey is PLFDFTGXJXZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O/c1-15-11-3-2-5-13-7-9-14(6-4-12)10-8-13/h2-11H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine?
1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine has a molecular weight of 234.77 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine is sourced from PubChem (CID 104649698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).