1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid

C13H13N3O3 — CID 106717030

IUPAC1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1NC(=O)Cn1cnc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-9-4-2-3-5-10(9)15-12(17)7-16-6-11(13(18)19)14-8-16/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyLTTAIFXHFZHHFF-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.53
Rot. Bonds4

About 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid

1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid (PubChem CID 106717030) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid
PubChem CID106717030
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCc1ccccc1NC(=O)Cn1cnc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-9-4-2-3-5-10(9)15-12(17)7-16-6-11(13(18)19)14-8-16/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyLTTAIFXHFZHHFF-UHFFFAOYSA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(ethylamino)ethyl]imidazol-1-yl]-N-(2-methylphenyl)acetamide
CID 79973090
N-(2-methylphenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]acetamide
CID 20949659
4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344223
2-(3-methylindazol-1-yl)-N-(2-methylphenyl)acetamide
CID 20886113
2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461798
2-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]imidazol-1-yl]-N-(2-methylphenyl)acetamide
CID 53178126
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-N-(2-methylphenyl)acetamide
CID 79098210
N-(2-methylphenyl)-2-(4-oxopiperidin-1-yl)acetamide
CID 24693967
N-(2-methylphenyl)-2-morpholin-4-ylacetamide
CID 744983
2-[1-[2-(2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618917

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid (CID 106717030) is 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid is Cc1ccccc1NC(=O)Cn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
The InChIKey is LTTAIFXHFZHHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-4-2-3-5-10(9)15-12(17)7-16-6-11(13(18)19)14-8-16/h2-6,8H,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid has a molecular weight of 259.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106717030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).