1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride

C21H28Cl2N2O5 — CID 3062154

IUPAC1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(CN2CCN(c3ccc4c(c3)OCO4)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C21H26N2O5.2ClH/c1-24-19-10-15(11-20(25-2)21(19)26-3)13-22-6-8-23(9-7-22)16-4-5-17-18(12-16)28-14-27-17;;/h4-5,10-12H,6-9,13-14H2,1-3H3;2*1H
InChIKeyKQZYMBPXCVFQDF-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.61
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride

1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride (PubChem CID 3062154) has the molecular formula C21H28Cl2N2O5 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
PubChem CID3062154
Molecular FormulaC21H28Cl2N2O5
Molecular Weight459.37 g/mol
Exact Mass458.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(CN2CCN(c3ccc4c(c3)OCO4)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C21H26N2O5.2ClH/c1-24-19-10-15(11-20(25-2)21(19)26-3)13-22-6-8-23(9-7-22)16-4-5-17-18(12-16)28-14-27-17;;/h4-5,10-12H,6-9,13-14H2,1-3H3;2*1H
InChIKeyKQZYMBPXCVFQDF-UHFFFAOYSA-N
XLogP3.61
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride (CID 3062154) is 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride is COc1cc(CN2CCN(c3ccc4c(c3)OCO4)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride?
The InChIKey is KQZYMBPXCVFQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5.2ClH/c1-24-19-10-15(11-20(25-2)21(19)26-3)13-22-6-8-23(9-7-22)16-4-5-17-18(12-16)28-14-27-17;;/h4-5,10-12H,6-9,13-14H2,1-3H3;2*1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride?
1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride has a molecular weight of 459.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 3062154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).