3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile

C26H33N7 — CID 646213

IUPAC3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile
SMILESCCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C26H33N7/c1-6-26(4,5)33-25(28-29-30-33)24(22-11-8-10-21(17-22)18-27)32-15-13-31(14-16-32)23-12-7-9-19(2)20(23)3/h7-12,17,24H,6,13-16H2,1-5H3
InChIKeyCZCLZULXSVVZRK-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.22
Rot. Bonds6

About 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile (PubChem CID 646213) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile
PubChem CID646213
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile
SMILESCCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C26H33N7/c1-6-26(4,5)33-25(28-29-30-33)24(22-11-8-10-21(17-22)18-27)32-15-13-31(14-16-32)23-12-7-9-19(2)20(23)3/h7-12,17,24H,6,13-16H2,1-5H3
InChIKeyCZCLZULXSVVZRK-UHFFFAOYSA-N
XLogP4.22
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile (CID 646213) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile is CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
The InChIKey is CZCLZULXSVVZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-6-26(4,5)33-25(28-29-30-33)24(22-11-8-10-21(17-22)18-27)32-15-13-31(14-16-32)23-12-7-9-19(2)20(23)3/h7-12,17,24H,6,13-16H2,1-5H3.
What are the key properties of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile?
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile has a molecular weight of 443.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 646213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).