2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid

C13H14N4O4 — CID 115412307

IUPAC2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)NCc2cnc[nH]2)c1
InChIInChI=1S/C13H14N4O4/c1-21-9-2-3-10(12(18)19)11(4-9)17-13(20)15-6-8-5-14-7-16-8/h2-5,7H,6H2,1H3,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyITRAJWBZCIYCAS-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.44
Rot. Bonds5

About 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid

2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid (PubChem CID 115412307) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid
PubChem CID115412307
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)NCc2cnc[nH]2)c1
InChIInChI=1S/C13H14N4O4/c1-21-9-2-3-10(12(18)19)11(4-9)17-13(20)15-6-8-5-14-7-16-8/h2-5,7H,6H2,1H3,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyITRAJWBZCIYCAS-UHFFFAOYSA-N
XLogP1.44
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 107209504
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
2-(2,2-dimethylbutylcarbamoylamino)-4-methoxybenzoic acid
CID 103463114
4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid
CID 115412120
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid (CID 115412307) is 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)NCc2cnc[nH]2)c1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid?
The InChIKey is ITRAJWBZCIYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-9-2-3-10(12(18)19)11(4-9)17-13(20)15-6-8-5-14-7-16-8/h2-5,7H,6H2,1H3,(H,14,16)(H,18,19)(H2,15,17,20).
What are the key properties of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid?
2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 115412307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).