3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide

C16H18N4O — CID 56738213

IUPAC3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide
SMILESCCCC(NC(=O)c1cccc(C#N)c1)c1nccn1C
InChIInChI=1S/C16H18N4O/c1-3-5-14(15-18-8-9-20(15)2)19-16(21)13-7-4-6-12(10-13)11-17/h4,6-10,14H,3,5H2,1-2H3,(H,19,21)
InChIKeyWKBGSJTVQAZKEU-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.56
Rot. Bonds5

About 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide

3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide (PubChem CID 56738213) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide
PubChem CID56738213
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide
SMILESCCCC(NC(=O)c1cccc(C#N)c1)c1nccn1C
InChIInChI=1S/C16H18N4O/c1-3-5-14(15-18-8-9-20(15)2)19-16(21)13-7-4-6-12(10-13)11-17/h4,6-10,14H,3,5H2,1-2H3,(H,19,21)
InChIKeyWKBGSJTVQAZKEU-UHFFFAOYSA-N
XLogP2.56
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275
3-cyano-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014722
N-[(1R)-1-(1-methylimidazol-2-yl)butyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 125435014
1-methyl-N-[1-(1-methylimidazol-2-yl)butyl]pyrazole-3-carboxamide
CID 122567737
3-methyl-N-[1-(1-methylimidazol-2-yl)butyl]thiophene-2-carboxamide
CID 118793775
N-[1-(1-methylimidazol-2-yl)butyl]-4-(piperidin-1-ylmethyl)benzamide
CID 72921720
N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-4-(piperidin-1-ylmethyl)benzamide
CID 97206271
5-ethyl-N-[1-(1-methylimidazol-2-yl)butyl]thiophene-2-carboxamide
CID 122571901
4-(6-methoxy-3-pyridinyl)-N-[(1R)-1-(1-methylimidazol-2-yl)butyl]benzamide
CID 126427472
3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46820237
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide?
The IUPAC name of 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide (CID 56738213) is 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide?
The canonical SMILES for 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide is CCCC(NC(=O)c1cccc(C#N)c1)c1nccn1C.
What is the InChIKey of 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide?
The InChIKey is WKBGSJTVQAZKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-5-14(15-18-8-9-20(15)2)19-16(21)13-7-4-6-12(10-13)11-17/h4,6-10,14H,3,5H2,1-2H3,(H,19,21).
What are the key properties of 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide?
3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide has a molecular weight of 282.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide is sourced from PubChem (CID 56738213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).