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

C13H14N4O4 — CID 107209504

IUPAC4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NCc2cnc[nH]2)ccc1C(=O)O
InChIInChI=1S/C13H14N4O4/c1-21-11-4-8(2-3-10(11)12(18)19)17-13(20)15-6-9-5-14-7-16-9/h2-5,7H,6H2,1H3,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyTZCPIIHFJZXYGX-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.44
Rot. Bonds5

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

4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid (PubChem CID 107209504) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid
PubChem CID107209504
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)NCc2cnc[nH]2)ccc1C(=O)O
InChIInChI=1S/C13H14N4O4/c1-21-11-4-8(2-3-10(11)12(18)19)17-13(20)15-6-9-5-14-7-16-9/h2-5,7H,6H2,1H3,(H,14,16)(H,18,19)(H2,15,17,20)
InChIKeyTZCPIIHFJZXYGX-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

2-(1H-imidazol-5-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412307
2-methoxy-4-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
CID 107209397
2-methoxy-4-(2,2,2-trifluoroethylcarbamoylamino)benzoic acid
CID 107208858
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
2-methoxy-4-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
CID 107208827
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
2-methoxy-4-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107209471
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 107208815
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
CID 107209399
4-[(4-fluorobenzoyl)amino]-2-methoxybenzoic acid
CID 107208628

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid?
The IUPAC name of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid (CID 107209504) is 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid?
The canonical SMILES for 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid is COc1cc(NC(=O)NCc2cnc[nH]2)ccc1C(=O)O.
What is the InChIKey of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid?
The InChIKey is TZCPIIHFJZXYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-11-4-8(2-3-10(11)12(18)19)17-13(20)15-6-9-5-14-7-16-9/h2-5,7H,6H2,1H3,(H,14,16)(H,18,19)(H2,15,17,20).
What are the key properties of 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid?
4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-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 4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methoxybenzoic acid is sourced from PubChem (CID 107209504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).