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

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

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Related Compounds

3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 645425
(4-{(4-Cyclohexyl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 646036
3-{[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 649376
4-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
CID 650290
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methyl]-benzonitrile
CID 651969
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360405
1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360407
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360422
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-phenyl-methyl]-4-(2,3-dimethyl-phenyl)-piperazine
CID 3208886
2,3,3-Trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline
CID 4039456
1-[(1-Tert-butyltetrazol-5-yl)-phenylmethyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812238
1-[(1-Butyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
CID 53300956

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).