1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine

C19H21BrN2O2 — CID 1126291

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine
SMILESBrc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21BrN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
InChIKeyCWMPQMJUWBXPIW-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.50
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine (PubChem CID 1126291) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine
PubChem CID1126291
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine
SMILESBrc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21BrN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2
InChIKeyCWMPQMJUWBXPIW-UHFFFAOYSA-N
XLogP3.50
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine (CID 1126291) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine is Brc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine?
The InChIKey is CWMPQMJUWBXPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c20-17-4-1-15(2-5-17)12-21-7-9-22(10-8-21)13-16-3-6-18-19(11-16)24-14-23-18/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine has a molecular weight of 389.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine is sourced from PubChem (CID 1126291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).