4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

C15H16N4O — CID 133456950

IUPAC4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCc1nccn1C
InChIInChI=1S/C15H16N4O/c1-11(20)13-4-3-12(10-16)9-14(13)17-6-5-15-18-7-8-19(15)2/h3-4,7-9,17H,5-6H2,1-2H3
InChIKeyASQYJIDHISCMGG-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.15
Rot. Bonds5

About 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (PubChem CID 133456950) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
PubChem CID133456950
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCc1nccn1C
InChIInChI=1S/C15H16N4O/c1-11(20)13-4-3-12(10-16)9-14(13)17-6-5-15-18-7-8-19(15)2/h3-4,7-9,17H,5-6H2,1-2H3
InChIKeyASQYJIDHISCMGG-UHFFFAOYSA-N
XLogP2.15
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104711813
3-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 61212795
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 63081748
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
CID 62301267
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (CID 133456950) is 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCCc1nccn1C.
What is the InChIKey of 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The InChIKey is ASQYJIDHISCMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11(20)13-4-3-12(10-16)9-14(13)17-6-5-15-18-7-8-19(15)2/h3-4,7-9,17H,5-6H2,1-2H3.
What are the key properties of 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133456950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).