3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid

C11H17N3O3 — CID 65172698

IUPAC3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid
SMILESCCCCNC(=O)Cn1c(C(=O)O)cnc1C
InChIInChI=1S/C11H17N3O3/c1-3-4-5-12-10(15)7-14-8(2)13-6-9(14)11(16)17/h6H,3-5,7H2,1-2H3,(H,12,15)(H,16,17)
InChIKeySXKFCESUVXQTHP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.81
Rot. Bonds6

About 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid

3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 65172698) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid
PubChem CID65172698
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid
SMILESCCCCNC(=O)Cn1c(C(=O)O)cnc1C
InChIInChI=1S/C11H17N3O3/c1-3-4-5-12-10(15)7-14-8(2)13-6-9(14)11(16)17/h6H,3-5,7H2,1-2H3,(H,12,15)(H,16,17)
InChIKeySXKFCESUVXQTHP-UHFFFAOYSA-N
XLogP0.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid (CID 65172698) is 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid is CCCCNC(=O)Cn1c(C(=O)O)cnc1C.
What is the InChIKey of 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is SXKFCESUVXQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-4-5-12-10(15)7-14-8(2)13-6-9(14)11(16)17/h6H,3-5,7H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid?
3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)-2-oxoethyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65172698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).