1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine

C21H27ClN2O — CID 2244902

IUPAC1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
SMILESCCCCOc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H27ClN2O/c1-2-3-15-25-21-9-7-18(8-10-21)17-23-11-13-24(14-12-23)20-6-4-5-19(22)16-20/h4-10,16H,2-3,11-15,17H2,1H3
InChIKeyCALFGIRIPVFEOJ-UHFFFAOYSA-N
MW358.91 g/mol
LogP4.84
Rot. Bonds7

About 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine

1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine (PubChem CID 2244902) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
PubChem CID2244902
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
SMILESCCCCOc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H27ClN2O/c1-2-3-15-25-21-9-7-18(8-10-21)17-23-11-13-24(14-12-23)20-6-4-5-19(22)16-20/h4-10,16H,2-3,11-15,17H2,1H3
InChIKeyCALFGIRIPVFEOJ-UHFFFAOYSA-N
XLogP4.84
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)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-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
1-(3-chlorophenyl)-4-[(2-chloro-4-pyridinyl)methyl]piperazine
CID 62047060
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine (CID 2244902) is 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine is CCCCOc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
The InChIKey is CALFGIRIPVFEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-2-3-15-25-21-9-7-18(8-10-21)17-23-11-13-24(14-12-23)20-6-4-5-19(22)16-20/h4-10,16H,2-3,11-15,17H2,1H3.
What are the key properties of 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine?
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine has a molecular weight of 358.91 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine is sourced from PubChem (CID 2244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).