ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate

C13H13N3O3 — CID 564878

IUPACethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)11-10(14-8-15-11)12(17)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyPYBMWJXRNWVANF-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.84
Rot. Bonds4

About ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate

ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate (PubChem CID 564878) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate
PubChem CID564878
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Nameethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)11-10(14-8-15-11)12(17)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyPYBMWJXRNWVANF-UHFFFAOYSA-N
XLogP1.84
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-nitrophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 597462
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 959599
5-Phenylcarbamoyl-3H-imidazole-4-carboxylic acid
CID 564859
5-(4-Amino-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid
CID 3132734
ethyl 4-(pyridin-2-ylcarbamoyl)-1H-imidazole-5-carboxylate
CID 604410
5-(6-Amino-pyridin-2-ylcarbamoyl)-3H-imidazole-4-carboxylic acid, ethyl ester
CID 2362837
ethyl 4-{[(2-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate
CID 572364
ethyl 4-(pyridin-4-ylcarbamoyl)-1H-imidazole-5-carboxylate
CID 975176
2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid (phenylmethyl) ester
CID 16746602
Ilp-IV-17
CID 16746619
ethyl 4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 42628379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate (CID 564878) is ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate?
The InChIKey is PYBMWJXRNWVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-19-13(18)11-10(14-8-15-11)12(17)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate?
ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 564878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).