2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid

C14H16N4O3 — CID 63294408

IUPAC2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cc(NC(=O)NCc2nccn2C)ccc1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-7-10(3-4-11(9)13(19)20)17-14(21)16-8-12-15-5-6-18(12)2/h3-7H,8H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyGZZRGDOQXKCOPG-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.75
Rot. Bonds4

About 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid

2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63294408) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID63294408
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cc(NC(=O)NCc2nccn2C)ccc1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-7-10(3-4-11(9)13(19)20)17-14(21)16-8-12-15-5-6-18(12)2/h3-7H,8H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyGZZRGDOQXKCOPG-UHFFFAOYSA-N
XLogP1.75
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
1-(4-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 110446812
2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
CID 63293690
1-[3-(1-hydroxyethyl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295753
2-methyl-4-[(1-methylimidazol-2-yl)amino]benzoic acid
CID 62131138
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295845
2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177742
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid
CID 171792438
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid (CID 63294408) is 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid is Cc1cc(NC(=O)NCc2nccn2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is GZZRGDOQXKCOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-7-10(3-4-11(9)13(19)20)17-14(21)16-8-12-15-5-6-18(12)2/h3-7H,8H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63294408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).