methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate

C13H13N3O3 — CID 103858088

IUPACmethyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cn(C)cn1
InChIInChI=1S/C13H13N3O3/c1-16-7-11(14-8-16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-8H,1-2H3,(H,15,17)
InChIKeyNCPDVUMAELORPU-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate

methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate (PubChem CID 103858088) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
PubChem CID103858088
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namemethyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cn(C)cn1
InChIInChI=1S/C13H13N3O3/c1-16-7-11(14-8-16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-8H,1-2H3,(H,15,17)
InChIKeyNCPDVUMAELORPU-UHFFFAOYSA-N
XLogP1.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103859709
N-[2-(1-chloroethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107975038
N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107975155
N-[2-(ethylaminomethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973168
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
methyl 2-(2H-triazole-4-carbonylamino)benzoate
CID 78969246
methyl 2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]benzoate
CID 110861617
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 4812601
methyl 2-[[4-(diethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109216568
methyl 2-[(2-bromopyridine-3-carbonyl)amino]benzoate
CID 103754028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate (CID 103858088) is methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cn(C)cn1.
What is the InChIKey of methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate?
The InChIKey is NCPDVUMAELORPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-7-11(14-8-16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-8H,1-2H3,(H,15,17).
What are the key properties of methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate?
methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate has a molecular weight of 259.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 103858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).