ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate

C21H20N4O4 — CID 16746645

IUPACethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O4/c1-2-29-21(28)15-8-10-16(11-9-15)25-20(27)18-17(23-13-24-18)19(26)22-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,22,26)(H,23,24)(H,25,27)
InChIKeyJVPDBCDQCGSTPN-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.77
Rot. Bonds7

About ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate

ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate (PubChem CID 16746645) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate
PubChem CID16746645
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H20N4O4/c1-2-29-21(28)15-8-10-16(11-9-15)25-20(27)18-17(23-13-24-18)19(26)22-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,22,26)(H,23,24)(H,25,27)
InChIKeyJVPDBCDQCGSTPN-UHFFFAOYSA-N
XLogP2.77
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate (CID 16746645) is ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate?
The InChIKey is JVPDBCDQCGSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-2-29-21(28)15-8-10-16(11-9-15)25-20(27)18-17(23-13-24-18)19(26)22-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,22,26)(H,23,24)(H,25,27).
What are the key properties of ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate?
ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16746645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).