1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

C16H17N3O4 — CID 138029181

About 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 138029181) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
• PubChem CID: 138029181
• Molecular Formula: C16H17N3O4
• Molecular Weight: 315.33 g/mol
• Exact Mass: 315.12
• IUPAC Name: 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
• SMILES: CC1Cc2cc(C(=O)NCCn3cnc(C(=O)O)c3)ccc2O1
• InChI: InChI=1S/C16H17N3O4/c1-10-6-12-7-11(2-3-14(12)23-10)15(20)17-4-5-19-8-13(16(21)22)18-9-19/h2-3,7-10H,4-6H2,1H3,(H,17,20)(H,21,22)
• InChIKey: RQPWGLCTYLKVTE-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.33
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?

The IUPAC name of 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (CID 138029181) is 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?

The canonical SMILES for 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is CC1Cc2cc(C(=O)NCCn3cnc(C(=O)O)c3)ccc2O1.

What is the InChIKey of 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?

The InChIKey is RQPWGLCTYLKVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-6-12-7-11(2-3-14(12)23-10)15(20)17-4-5-19-8-13(16(21)22)18-9-19/h2-3,7-10H,4-6H2,1H3,(H,17,20)(H,21,22).

What are the key properties of 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?

1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 138029181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).