4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid

C13H13N3O4 — CID 110467377

IUPAC4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2nccn2C)c1
InChIInChI=1S/C13H13N3O4/c1-16-6-5-14-11(16)12(17)15-10-7-8(20-2)3-4-9(10)13(18)19/h3-7H,1-2H3,(H,15,17)(H,18,19)
InChIKeyPVMSXLWKCBATRK-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.38
Rot. Bonds4

About 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid

4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid (PubChem CID 110467377) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
PubChem CID110467377
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2nccn2C)c1
InChIInChI=1S/C13H13N3O4/c1-16-6-5-14-11(16)12(17)15-10-7-8(20-2)3-4-9(10)13(18)19/h3-7H,1-2H3,(H,15,17)(H,18,19)
InChIKeyPVMSXLWKCBATRK-UHFFFAOYSA-N
XLogP1.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 110467173
2,4-dimethoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 18192795
2-[(5-fluoropyridine-2-carbonyl)amino]-4-methoxybenzoic acid
CID 104638375
2,5-dimethoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 18192820
4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid
CID 115412327
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
N-[2-(4-methoxyphenyl)propan-2-yl]-1-methylimidazole-2-carboxamide
CID 110467375
2-(furan-2-carbonylamino)-4-methoxybenzoic acid
CID 110465753
4-chloro-2-[(2,4-dimethoxybenzoyl)amino]benzoic acid
CID 45436153
2-[(6-fluoropyridine-2-carbonyl)amino]-4-methoxybenzoic acid
CID 115496535

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid (CID 110467377) is 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid is COc1ccc(C(=O)O)c(NC(=O)c2nccn2C)c1.
What is the InChIKey of 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid?
The InChIKey is PVMSXLWKCBATRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-16-6-5-14-11(16)12(17)15-10-7-8(20-2)3-4-9(10)13(18)19/h3-7H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid?
4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 110467377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).