1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

C20H25ClN2O3 — CID 53329791

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C20H24N2O3.ClH/c1-23-18-5-3-17(4-6-18)22-12-10-21(11-13-22)9-8-16-2-7-19-20(14-16)25-15-24-19;/h2-7,14H,8-13,15H2,1H3;1H
InChIKeyAEMNDALGDMEMEW-UHFFFAOYSA-N
MW376.88 g/mol
LogP3.21
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (PubChem CID 53329791) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
PubChem CID53329791
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1.Cl
InChIInChI=1S/C20H24N2O3.ClH/c1-23-18-5-3-17(4-6-18)22-12-10-21(11-13-22)9-8-16-2-7-19-20(14-16)25-15-24-19;/h2-7,14H,8-13,15H2,1H3;1H
InChIKeyAEMNDALGDMEMEW-UHFFFAOYSA-N
XLogP3.21
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Medibazine
CID 30974
Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
Pifarnine
CID 6436032
4-Ethyl-5-methyl-5,6-dihydro-[1,3]dioxolo[4,5-j]phenanthridine
CID 44422459
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
CID 53329787
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline
CID 3009245
Mefeclorazine
CID 3064105
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
Piperazine, 1-methyl-4-(3,4-methylenedioxybenzyl)-
CID 763198
N-Phenyl-1,3-benzodioxole-5-methanamine
CID 408359
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
CID 22583924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (CID 53329791) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is COc1ccc(N2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1.Cl.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is AEMNDALGDMEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.ClH/c1-23-18-5-3-17(4-6-18)22-12-10-21(11-13-22)9-8-16-2-7-19-20(14-16)25-15-24-19;/h2-7,14H,8-13,15H2,1H3;1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 376.88 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 53329791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).