1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine

C21H25ClN2O2 — CID 69443078

IUPAC1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine
SMILESClc1ccc(N2CCN(CCCCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c22-18-5-7-19(8-6-18)24-13-11-23(12-14-24)10-2-1-3-17-4-9-20-21(15-17)26-16-25-20/h4-9,15H,1-3,10-14,16H2
InChIKeyMOYOCKYEKKZREA-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine

1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine (PubChem CID 69443078) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine
PubChem CID69443078
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine
SMILESClc1ccc(N2CCN(CCCCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c22-18-5-7-19(8-6-18)24-13-11-23(12-14-24)10-2-1-3-17-4-9-20-21(15-17)26-16-25-20/h4-9,15H,1-3,10-14,16H2
InChIKeyMOYOCKYEKKZREA-UHFFFAOYSA-N
XLogP4.21
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)propyl]-4-(4-chlorophenyl)piperazine
CID 69440754
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 43066995
1-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]-4-methylpiperazine
CID 170864258
4-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]morpholine
CID 170870679
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine (CID 69443078) is 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine is Clc1ccc(N2CCN(CCCCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine?
The InChIKey is MOYOCKYEKKZREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-18-5-7-19(8-6-18)24-13-11-23(12-14-24)10-2-1-3-17-4-9-20-21(15-17)26-16-25-20/h4-9,15H,1-3,10-14,16H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine?
1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine has a molecular weight of 372.90 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)butyl]-4-(4-chlorophenyl)piperazine is sourced from PubChem (CID 69443078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).