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

C19H21ClN2O2 — CID 704422

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H21ClN2O2/c20-17-3-1-2-15(10-17)12-21-6-8-22(9-7-21)13-16-4-5-18-19(11-16)24-14-23-18/h1-5,10-11H,6-9,12-14H2
InChIKeyGNUBCLMLGOVQQW-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.39
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine (PubChem CID 704422) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine
PubChem CID704422
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H21ClN2O2/c20-17-3-1-2-15(10-17)12-21-6-8-22(9-7-21)13-16-4-5-18-19(11-16)24-14-23-18/h1-5,10-11H,6-9,12-14H2
InChIKeyGNUBCLMLGOVQQW-UHFFFAOYSA-N
XLogP3.39
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.39
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-[(3-chlorophenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine (CID 704422) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine is Clc1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine?
The InChIKey is GNUBCLMLGOVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c20-17-3-1-2-15(10-17)12-21-6-8-22(9-7-21)13-16-4-5-18-19(11-16)24-14-23-18/h1-5,10-11H,6-9,12-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-chlorophenyl)methyl]piperazine has a molecular weight of 344.84 g/mol, XLogP of 3.39, 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-[(3-chlorophenyl)methyl]piperazine is sourced from PubChem (CID 704422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).