1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine

C22H26N6O3 — CID 3210204

IUPAC1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
SMILESCOc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C)CC1
InChIInChI=1S/C22H26N6O3/c1-26-9-11-27(12-10-26)21(17-5-3-4-6-18(17)29-2)22-23-24-25-28(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,9-12,14-15H2,1-2H3
InChIKeyVDVPGBGURFZRQO-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.80
Rot. Bonds6

About 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine (PubChem CID 3210204) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
PubChem CID3210204
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
SMILESCOc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C)CC1
InChIInChI=1S/C22H26N6O3/c1-26-9-11-27(12-10-26)21(17-5-3-4-6-18(17)29-2)22-23-24-25-28(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,9-12,14-15H2,1-2H3
InChIKeyVDVPGBGURFZRQO-UHFFFAOYSA-N
XLogP1.80
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine (CID 3210204) is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine is COc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine?
The InChIKey is VDVPGBGURFZRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-26-9-11-27(12-10-26)21(17-5-3-4-6-18(17)29-2)22-23-24-25-28(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine?
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine has a molecular weight of 422.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 3210204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).