4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid

C11H17N3O4 — CID 77087394

IUPAC4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCCN(CCCCO)C(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H17N3O4/c1-2-14(5-3-4-6-15)10(16)8-9(11(17)18)13-7-12-8/h7,15H,2-6H2,1H3,(H,12,13)(H,17,18)
InChIKeyWXDUWZBSZKOICS-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.34
Rot. Bonds7

About 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid

4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 77087394) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID77087394
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCCN(CCCCO)C(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C11H17N3O4/c1-2-14(5-3-4-6-15)10(16)8-9(11(17)18)13-7-12-8/h7,15H,2-6H2,1H3,(H,12,13)(H,17,18)
InChIKeyWXDUWZBSZKOICS-UHFFFAOYSA-N
XLogP0.34
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid (CID 77087394) is 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid is CCN(CCCCO)C(=O)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is WXDUWZBSZKOICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-14(5-3-4-6-15)10(16)8-9(11(17)18)13-7-12-8/h7,15H,2-6H2,1H3,(H,12,13)(H,17,18).
What are the key properties of 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(4-hydroxybutyl)carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 77087394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).