3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile

C18H22N6O — CID 70315288

IUPAC3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
SMILESCCC(C)C(=O)N1CCCCC1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C18H22N6O/c1-3-13(2)18(25)23-10-5-4-9-16(23)17-20-22-24(21-17)15-8-6-7-14(11-15)12-19/h6-8,11,13,16H,3-5,9-10H2,1-2H3
InChIKeyWUNJXXAYQWMVLG-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.63
Rot. Bonds4

About 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile

3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile (PubChem CID 70315288) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
PubChem CID70315288
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
SMILESCCC(C)C(=O)N1CCCCC1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C18H22N6O/c1-3-13(2)18(25)23-10-5-4-9-16(23)17-20-22-24(21-17)15-8-6-7-14(11-15)12-19/h6-8,11,13,16H,3-5,9-10H2,1-2H3
InChIKeyWUNJXXAYQWMVLG-UHFFFAOYSA-N
XLogP2.63
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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furan-2-yl-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone
CID 67516332
3-[5-[1-(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
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2-phenoxy-1-[(2R)-2-(2-phenyltetrazol-5-yl)piperidin-1-yl]ethanone
CID 118738119
3-[4-(2-ethylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 113191916
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
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3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
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3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
CID 95978231
2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile
CID 175514228
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
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3-(2-propylpiperidin-1-yl)benzonitrile
CID 102817123

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile (CID 70315288) is 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile is CCC(C)C(=O)N1CCCCC1c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
The InChIKey is WUNJXXAYQWMVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-3-13(2)18(25)23-10-5-4-9-16(23)17-20-22-24(21-17)15-8-6-7-14(11-15)12-19/h6-8,11,13,16H,3-5,9-10H2,1-2H3.
What are the key properties of 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile?
3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile has a molecular weight of 338.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile is sourced from PubChem (CID 70315288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).