2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide

C12H14N4O — CID 115546804

IUPAC2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide
SMILESCc1ncn(-c2cccc(C(N)=O)c2N)c1C
InChIInChI=1S/C12H14N4O/c1-7-8(2)16(6-15-7)10-5-3-4-9(11(10)13)12(14)17/h3-6H,13H2,1-2H3,(H2,14,17)
InChIKeyJJOHNNPOTATYLS-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.17
Rot. Bonds2

About 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide

2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide (PubChem CID 115546804) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide.

Molecular Properties

Compound Name2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide
PubChem CID115546804
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide
SMILESCc1ncn(-c2cccc(C(N)=O)c2N)c1C
InChIInChI=1S/C12H14N4O/c1-7-8(2)16(6-15-7)10-5-3-4-9(11(10)13)12(14)17/h3-6H,13H2,1-2H3,(H2,14,17)
InChIKeyJJOHNNPOTATYLS-UHFFFAOYSA-N
XLogP1.17
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate
CID 113333208
2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid
CID 62649127
3-amino-2-(3,4,5-trimethylpyrazol-1-yl)benzamide
CID 112579467
2-amino-3-(3,4-dihydroxypyrrolidin-1-yl)benzamide
CID 106673191
2-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107109567
2-(4,5-dimethylimidazol-1-yl)pyridine-3-carboxylic acid
CID 62351244
1-[2-(4,5-dimethylimidazol-1-yl)-6-fluorophenyl]ethanol
CID 55064501
3-(2,3-dihydropurin-9-yl)-2-methylbenzamide
CID 129139518
2-amino-3-[(1,3-dimethylpyrazol-4-yl)amino]benzamide
CID 102807082
1-[2-(4,5-dimethylimidazol-1-yl)-6-fluorophenyl]-N-methylethanamine
CID 62351694
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595307

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide?
The IUPAC name of 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide (CID 115546804) is 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide.
What is the SMILES notation for 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide?
The canonical SMILES for 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide is Cc1ncn(-c2cccc(C(N)=O)c2N)c1C.
What is the InChIKey of 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide?
The InChIKey is JJOHNNPOTATYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-7-8(2)16(6-15-7)10-5-3-4-9(11(10)13)12(14)17/h3-6H,13H2,1-2H3,(H2,14,17).
What are the key properties of 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide?
2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide has a molecular weight of 230.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,5-dimethylimidazol-1-yl)benzamide is sourced from PubChem (CID 115546804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).