3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

C25H30N6 — CID 645425

IUPAC3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H30N6/c1-25(2,3)31-24(27-28-29-31)23(22-11-7-10-21(17-22)18-26)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h4-11,17,20,23H,12-16H2,1-3H3
InChIKeyDUCPTHPSRONHLJ-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.34
Rot. Bonds5

About 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 645425) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
PubChem CID645425
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H30N6/c1-25(2,3)31-24(27-28-29-31)23(22-11-7-10-21(17-22)18-26)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h4-11,17,20,23H,12-16H2,1-3H3
InChIKeyDUCPTHPSRONHLJ-UHFFFAOYSA-N
XLogP4.34
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
1-[4-(5-Benzhydryltetrazol-1-yl)butyl]-4-benzylpiperazine
CID 137656433
3-{[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 646213
1-[(1-Benzyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 646451
2-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-2-methyl-propyl]-1,2,3,4-tetrahydro-isoquinoline
CID 647670
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methyl]-benzonitrile
CID 648441
3-{[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 649376
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 650233
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methyl]-benzonitrile
CID 651969
4-[(2-Aza-spiro[5.5]undec-2-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652320
3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652657
1-Cyclohexyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazine
CID 655799

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (CID 645425) is 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is DUCPTHPSRONHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-25(2,3)31-24(27-28-29-31)23(22-11-7-10-21(17-22)18-26)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h4-11,17,20,23H,12-16H2,1-3H3.
What are the key properties of 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 414.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 645425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).