ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate

C16H19N3O3 — CID 126807221

IUPACethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)C(=O)c2cncn2C)c1
InChIInChI=1S/C16H19N3O3/c1-4-19(15(20)14-10-17-11-18(14)3)13-8-6-7-12(9-13)16(21)22-5-2/h6-11H,4-5H2,1-3H3
InChIKeyVFNUCORFPPLFKZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.26
Rot. Bonds5

About ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate

ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate (PubChem CID 126807221) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate
PubChem CID126807221
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)C(=O)c2cncn2C)c1
InChIInChI=1S/C16H19N3O3/c1-4-19(15(20)14-10-17-11-18(14)3)13-8-6-7-12(9-13)16(21)22-5-2/h6-11H,4-5H2,1-3H3
InChIKeyVFNUCORFPPLFKZ-UHFFFAOYSA-N
XLogP2.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-methyl-N-phenylimidazole-4-carboxamide
CID 42789423
ethyl 3-[ethyl-(5-fluoropyridine-2-carbonyl)amino]benzoate
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N-(3-aminophenyl)-3-methyl-N-propylimidazole-4-carboxamide
CID 103510337
N-(2-aminophenyl)-N-ethyl-3-methylimidazole-4-carboxamide
CID 103510324
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
ethyl 1-ethyl-4-[ethyl-(3-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954115
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate (CID 126807221) is ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate is CCOC(=O)c1cccc(N(CC)C(=O)c2cncn2C)c1.
What is the InChIKey of ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate?
The InChIKey is VFNUCORFPPLFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-19(15(20)14-10-17-11-18(14)3)13-8-6-7-12(9-13)16(21)22-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate?
ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate has a molecular weight of 301.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 126807221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).