4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid

C22H21N3O5 — CID 52945544

IUPAC4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIInChI=1S/C22H21N3O5/c1-2-30-17(26)14-25(13-15-9-5-3-6-10-15)21(27)18-19(22(28)29)24-20(23-18)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24)(H,28,29)
InChIKeyQGVDRIYNRDWGAZ-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.98
Rot. Bonds8

About 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid

4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid (PubChem CID 52945544) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
PubChem CID52945544
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIInChI=1S/C22H21N3O5/c1-2-30-17(26)14-25(13-15-9-5-3-6-10-15)21(27)18-19(22(28)29)24-20(23-18)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24)(H,28,29)
InChIKeyQGVDRIYNRDWGAZ-UHFFFAOYSA-N
XLogP2.98
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid (CID 52945544) is 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid is CCOC(=O)CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O.
What is the InChIKey of 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
The InChIKey is QGVDRIYNRDWGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-2-30-17(26)14-25(13-15-9-5-3-6-10-15)21(27)18-19(22(28)29)24-20(23-18)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24)(H,28,29).
What are the key properties of 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 52945544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).