3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile

C13H18N4O — CID 131922462

IUPAC3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
SMILESCc1nccn1CC(=O)N1CCCC(C)(C#N)C1
InChIInChI=1S/C13H18N4O/c1-11-15-5-7-16(11)8-12(18)17-6-3-4-13(2,9-14)10-17/h5,7H,3-4,6,8,10H2,1-2H3
InChIKeyFMPVNYKIURKIDH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.34
Rot. Bonds2

About 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile

3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile (PubChem CID 131922462) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
PubChem CID131922462
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
SMILESCc1nccn1CC(=O)N1CCCC(C)(C#N)C1
InChIInChI=1S/C13H18N4O/c1-11-15-5-7-16(11)8-12(18)17-6-3-4-13(2,9-14)10-17/h5,7H,3-4,6,8,10H2,1-2H3
InChIKeyFMPVNYKIURKIDH-UHFFFAOYSA-N
XLogP1.34
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-2-carbonitrile
CID 129488339
3-[3-hydroxy-1-[2-(2-methylimidazol-1-yl)acetyl]piperidin-3-yl]-N-methylpropanamide
CID 132948187
1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
CID 90652340
3-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carbonitrile
CID 131945394
3-methyl-1-[2-(4-methylsulfonylphenyl)acetyl]piperidine-3-carbonitrile
CID 131916094
(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
CID 99974497
1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 124984316
(2R)-N-cyclopentyl-2-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 95851894
(6R)-8-[2-(2-methylimidazol-1-yl)acetyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97133245
3-methyl-1-[3-(tetrazol-1-yl)propanoyl]piperidine-3-carbonitrile
CID 131924559
1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 132764139
1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
CID 90650999

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile (CID 131922462) is 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile is Cc1nccn1CC(=O)N1CCCC(C)(C#N)C1.
What is the InChIKey of 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile?
The InChIKey is FMPVNYKIURKIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-11-15-5-7-16(11)8-12(18)17-6-3-4-13(2,9-14)10-17/h5,7H,3-4,6,8,10H2,1-2H3.
What are the key properties of 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile?
3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile is sourced from PubChem (CID 131922462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).