5-(butylamino)-3-ethylimidazole-4-carboxylic acid

C10H17N3O2 — CID 67820554

IUPAC5-(butylamino)-3-ethylimidazole-4-carboxylic acid
SMILESCCCCNc1ncn(CC)c1C(=O)O
InChIInChI=1S/C10H17N3O2/c1-3-5-6-11-9-8(10(14)15)13(4-2)7-12-9/h7,11H,3-6H2,1-2H3,(H,14,15)
InChIKeyHPZDILCSDVSBEU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.81
Rot. Bonds6

About 5-(butylamino)-3-ethylimidazole-4-carboxylic acid

5-(butylamino)-3-ethylimidazole-4-carboxylic acid (PubChem CID 67820554) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-(butylamino)-3-ethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(butylamino)-3-ethylimidazole-4-carboxylic acid
PubChem CID67820554
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name5-(butylamino)-3-ethylimidazole-4-carboxylic acid
SMILESCCCCNc1ncn(CC)c1C(=O)O
InChIInChI=1S/C10H17N3O2/c1-3-5-6-11-9-8(10(14)15)13(4-2)7-12-9/h7,11H,3-6H2,1-2H3,(H,14,15)
InChIKeyHPZDILCSDVSBEU-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.81
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 5-(butylamino)-3-ethylimidazole-4-carboxylic acid?
The IUPAC name of 5-(butylamino)-3-ethylimidazole-4-carboxylic acid (CID 67820554) is 5-(butylamino)-3-ethylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(butylamino)-3-ethylimidazole-4-carboxylic acid?
The canonical SMILES for 5-(butylamino)-3-ethylimidazole-4-carboxylic acid is CCCCNc1ncn(CC)c1C(=O)O.
What is the InChIKey of 5-(butylamino)-3-ethylimidazole-4-carboxylic acid?
The InChIKey is HPZDILCSDVSBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-5-6-11-9-8(10(14)15)13(4-2)7-12-9/h7,11H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5-(butylamino)-3-ethylimidazole-4-carboxylic acid?
5-(butylamino)-3-ethylimidazole-4-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-3-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 67820554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).