3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

C22H26N6 — CID 652657

IUPAC3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCCN(Cc1ccccc1)C(c1cccc(C#N)c1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H26N6/c1-5-27(16-17-10-7-6-8-11-17)20(19-13-9-12-18(14-19)15-23)21-24-25-26-28(21)22(2,3)4/h6-14,20H,5,16H2,1-4H3
InChIKeyKZXCSFVNVIGEKX-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.91
Rot. Bonds6

About 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 652657) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
PubChem CID652657
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
SMILESCCN(Cc1ccccc1)C(c1cccc(C#N)c1)c1nnnn1C(C)(C)C
InChIInChI=1S/C22H26N6/c1-5-27(16-17-10-7-6-8-11-17)20(19-13-9-12-18(14-19)15-23)21-24-25-26-28(21)22(2,3)4/h6-14,20H,5,16H2,1-4H3
InChIKeyKZXCSFVNVIGEKX-UHFFFAOYSA-N
XLogP3.91
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 645425
1-[(1-Benzyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine
CID 3193465
1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-diethyl-amine
CID 6603118
1-((1-benzyl-1H-tetrazol-5-yl)(phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159170
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-methyl-1,4-diazepane
CID 49865047
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-ethyl-1,4-diazepane
CID 49865048
1-[(1-Benzyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 646451
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methyl]-benzonitrile
CID 648441
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

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile (CID 652657) is 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is CCN(Cc1ccccc1)C(c1cccc(C#N)c1)c1nnnn1C(C)(C)C.
What is the InChIKey of 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is KZXCSFVNVIGEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-5-27(16-17-10-7-6-8-11-17)20(19-13-9-12-18(14-19)15-23)21-24-25-26-28(21)22(2,3)4/h6-14,20H,5,16H2,1-4H3.
What are the key properties of 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile?
3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 374.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 652657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).