4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile

C19H22N4O — CID 133457766

IUPAC4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile
SMILESCCc1nccn1C1CCCN(c2cc(C#N)ccc2C(C)=O)C1
InChIInChI=1S/C19H22N4O/c1-3-19-21-8-10-23(19)16-5-4-9-22(13-16)18-11-15(12-20)6-7-17(18)14(2)24/h6-8,10-11,16H,3-5,9,13H2,1-2H3
InChIKeyMDGHJHXYNMWWIU-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.36
Rot. Bonds4

About 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile

4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile (PubChem CID 133457766) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile
PubChem CID133457766
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile
SMILESCCc1nccn1C1CCCN(c2cc(C#N)ccc2C(C)=O)C1
InChIInChI=1S/C19H22N4O/c1-3-19-21-8-10-23(19)16-5-4-9-22(13-16)18-11-15(12-20)6-7-17(18)14(2)24/h6-8,10-11,16H,3-5,9,13H2,1-2H3
InChIKeyMDGHJHXYNMWWIU-UHFFFAOYSA-N
XLogP3.36
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 167865024
4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 133470476
[4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-pyridinyl]methanol
CID 136568930
4-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 124883297
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
3-amino-5-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
CID 138042396
2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119881391
1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704387
4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
CID 133457654
N-(2,2-dimethyloxolan-3-yl)-3-(2-ethylimidazol-1-yl)piperidine-1-carboxamide
CID 128686368
methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
CID 171037114
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 95343440

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile (CID 133457766) is 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile is CCc1nccn1C1CCCN(c2cc(C#N)ccc2C(C)=O)C1.
What is the InChIKey of 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile?
The InChIKey is MDGHJHXYNMWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-3-19-21-8-10-23(19)16-5-4-9-22(13-16)18-11-15(12-20)6-7-17(18)14(2)24/h6-8,10-11,16H,3-5,9,13H2,1-2H3.
What are the key properties of 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile?
4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133457766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).