2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid

C15H17N3O3 — CID 104601433

IUPAC2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCN(Cc1nccn1C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-17-8-7-16-13(17)10-18(2)14(19)9-11-5-3-4-6-12(11)15(20)21/h3-8H,9-10H2,1-2H3,(H,20,21)
InChIKeyLFLGMVFGOFUUEL-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.32
Rot. Bonds5

About 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid

2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 104601433) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID104601433
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCN(Cc1nccn1C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H17N3O3/c1-17-8-7-16-13(17)10-18(2)14(19)9-11-5-3-4-6-12(11)15(20)21/h3-8H,9-10H2,1-2H3,(H,20,21)
InChIKeyLFLGMVFGOFUUEL-UHFFFAOYSA-N
XLogP1.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555
3-amino-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 60962958
2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
CID 115923742
2-[2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 115923697
2,3-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 62662294
2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
CID 104601568
5-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 60721954
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 138994049
2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid
CID 104547169
3-(1H-indol-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 86908150
2-isoquinolin-1-ylsulfanyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 71968549

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid (CID 104601433) is 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid is CN(Cc1nccn1C)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is LFLGMVFGOFUUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17-8-7-16-13(17)10-18(2)14(19)9-11-5-3-4-6-12(11)15(20)21/h3-8H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid?
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).