3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid

C13H13N3O3 — CID 64516965

IUPAC3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
SMILESCN(Cc1ncc[nH]1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-16(8-11-14-5-6-15-11)12(17)9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,14,15)(H,18,19)
InChIKeyBWRFCZIOBCARSM-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.38
Rot. Bonds4

About 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid

3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid (PubChem CID 64516965) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
PubChem CID64516965
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
SMILESCN(Cc1ncc[nH]1)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O3/c1-16(8-11-14-5-6-15-11)12(17)9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,14,15)(H,18,19)
InChIKeyBWRFCZIOBCARSM-UHFFFAOYSA-N
XLogP1.38
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669
3-(dimethylamino)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 63928901
2-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-carboxamide
CID 63929110
3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
CID 64511823
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 50954561
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-iodo-N-methylbenzamide
CID 103736159
N-(1H-imidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999017
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-carboxamide
CID 64519698
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-propylbenzamide
CID 56740870
N-(1H-imidazol-2-ylmethyl)-N-methylnaphthalene-1-carboxamide
CID 63928694
N-(1H-imidazol-2-ylmethyl)-N,2,3-trimethylbenzamide
CID 63930376
N-(1H-imidazol-2-ylmethyl)-3,5-dimethoxy-N,4-dimethylbenzamide
CID 63929739

Frequently Asked Questions

What is the IUPAC name of 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid (CID 64516965) is 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid is CN(Cc1ncc[nH]1)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid?
The InChIKey is BWRFCZIOBCARSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16(8-11-14-5-6-15-11)12(17)9-3-2-4-10(7-9)13(18)19/h2-7H,8H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid?
3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid is sourced from PubChem (CID 64516965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).