2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile

C21H26N4O — CID 175514228

IUPAC2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile
SMILESCCC(C)C(=O)N1CCCCC1n1cncc1-c1ccc(CC#N)cc1
InChIInChI=1S/C21H26N4O/c1-3-16(2)21(26)24-13-5-4-6-20(24)25-15-23-14-19(25)18-9-7-17(8-10-18)11-12-22/h7-10,14-16,20H,3-6,11,13H2,1-2H3
InChIKeyYROSWBSUJIGXNN-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.17
Rot. Bonds5

About 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile

2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile (PubChem CID 175514228) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile
PubChem CID175514228
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile
SMILESCCC(C)C(=O)N1CCCCC1n1cncc1-c1ccc(CC#N)cc1
InChIInChI=1S/C21H26N4O/c1-3-16(2)21(26)24-13-5-4-6-20(24)25-15-23-14-19(25)18-9-7-17(8-10-18)11-12-22/h7-10,14-16,20H,3-6,11,13H2,1-2H3
InChIKeyYROSWBSUJIGXNN-UHFFFAOYSA-N
XLogP4.17
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-cyclopropylimidazol-4-yl)phenyl]-2-methylpropanoic acid
CID 115054937
3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
CID 70315288
2-methyl-1-[2-(2-oxopropyl)piperidin-1-yl]butan-1-one
CID 79549033
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
1-[2-[1-acetyl-4-(4-methylphenyl)imidazol-2-yl]piperidin-1-yl]-2-methylbutan-1-one
CID 164873686
2-methyl-1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 63256243
2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile
CID 21431782
2-methyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79541210
4-[4-(cyanomethyl)anilino]-N,N-dimethylpiperidine-1-carboxamide
CID 83268731
3-[4-(3-ethylimidazol-4-yl)phenyl]-2-methylpropanoic acid
CID 115054935
2-[4-[4-(2-hydroxypropyl)phenyl]phenyl]acetonitrile
CID 69279431
(2R)-1-[(2R)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methylbutan-1-one
CID 95772014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile (CID 175514228) is 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile is CCC(C)C(=O)N1CCCCC1n1cncc1-c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile?
The InChIKey is YROSWBSUJIGXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-16(2)21(26)24-13-5-4-6-20(24)25-15-23-14-19(25)18-9-7-17(8-10-18)11-12-22/h7-10,14-16,20H,3-6,11,13H2,1-2H3.
What are the key properties of 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile?
2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile has a molecular weight of 350.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(2-methylbutanoyl)piperidin-2-yl]imidazol-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 175514228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).