4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid

C14H16N4O3 — CID 61461928

IUPAC4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCCn1ccnc1
InChIInChI=1S/C14H16N4O3/c1-10-8-11(13(19)20)2-3-12(10)17-14(21)16-5-7-18-6-4-15-9-18/h2-4,6,8-9H,5,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyHJRQWLBQRHRAKG-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.71
Rot. Bonds5

About 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid

4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid (PubChem CID 61461928) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
PubChem CID61461928
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCCn1ccnc1
InChIInChI=1S/C14H16N4O3/c1-10-8-11(13(19)20)2-3-12(10)17-14(21)16-5-7-18-6-4-15-9-18/h2-4,6,8-9H,5,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyHJRQWLBQRHRAKG-UHFFFAOYSA-N
XLogP1.71
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-imidazol-1-ylethyl)-3-methyl-4-(methylamino)benzamide
CID 63213649
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
3-(2-imidazol-1-ylethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743387
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
1-(4-bromo-2-fluoro-3-methylphenyl)-3-(2-imidazol-1-ylethyl)urea
CID 99840821
2-[(2-imidazol-1-ylethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325207
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775
1-(2,5-difluorophenyl)-3-(2-imidazol-1-ylethyl)urea
CID 47032101
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid (CID 61461928) is 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)NCCn1ccnc1.
What is the InChIKey of 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid?
The InChIKey is HJRQWLBQRHRAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-8-11(13(19)20)2-3-12(10)17-14(21)16-5-7-18-6-4-15-9-18/h2-4,6,8-9H,5,7H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid?
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 61461928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).