4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid

C14H21N3O4 — CID 83035205

IUPAC4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCCC1(CC)CC(NC(=O)c2nc[nH]c2C(=O)O)CCO1
InChIInChI=1S/C14H21N3O4/c1-3-14(4-2)7-9(5-6-21-14)17-12(18)10-11(13(19)20)16-8-15-10/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYQXTVHUOXZVMLZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.58
Rot. Bonds5

About 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid

4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 83035205) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID83035205
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESCCC1(CC)CC(NC(=O)c2nc[nH]c2C(=O)O)CCO1
InChIInChI=1S/C14H21N3O4/c1-3-14(4-2)7-9(5-6-21-14)17-12(18)10-11(13(19)20)16-8-15-10/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYQXTVHUOXZVMLZ-UHFFFAOYSA-N
XLogP1.58
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid (CID 83035205) is 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid is CCC1(CC)CC(NC(=O)c2nc[nH]c2C(=O)O)CCO1.
What is the InChIKey of 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is YQXTVHUOXZVMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-14(4-2)7-9(5-6-21-14)17-12(18)10-11(13(19)20)16-8-15-10/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 83035205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).