1-ethyl-4-hexylimidazole-2-carboxamide

C12H21N3O — CID 70128667

IUPAC1-ethyl-4-hexylimidazole-2-carboxamide
SMILESCCCCCCc1cn(CC)c(C(N)=O)n1
InChIInChI=1S/C12H21N3O/c1-3-5-6-7-8-10-9-15(4-2)12(14-10)11(13)16/h9H,3-8H2,1-2H3,(H2,13,16)
InChIKeyUPQICDDDAQOCGX-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds7

About 1-ethyl-4-hexylimidazole-2-carboxamide

1-ethyl-4-hexylimidazole-2-carboxamide (PubChem CID 70128667) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-ethyl-4-hexylimidazole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-hexylimidazole-2-carboxamide
PubChem CID70128667
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-ethyl-4-hexylimidazole-2-carboxamide
SMILESCCCCCCc1cn(CC)c(C(N)=O)n1
InChIInChI=1S/C12H21N3O/c1-3-5-6-7-8-10-9-15(4-2)12(14-10)11(13)16/h9H,3-8H2,1-2H3,(H2,13,16)
InChIKeyUPQICDDDAQOCGX-UHFFFAOYSA-N
XLogP2.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-ethyl-4-hexylimidazole-2-carboxamide?
The IUPAC name of 1-ethyl-4-hexylimidazole-2-carboxamide (CID 70128667) is 1-ethyl-4-hexylimidazole-2-carboxamide.
What is the SMILES notation for 1-ethyl-4-hexylimidazole-2-carboxamide?
The canonical SMILES for 1-ethyl-4-hexylimidazole-2-carboxamide is CCCCCCc1cn(CC)c(C(N)=O)n1.
What is the InChIKey of 1-ethyl-4-hexylimidazole-2-carboxamide?
The InChIKey is UPQICDDDAQOCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-5-6-7-8-10-9-15(4-2)12(14-10)11(13)16/h9H,3-8H2,1-2H3,(H2,13,16).
What are the key properties of 1-ethyl-4-hexylimidazole-2-carboxamide?
1-ethyl-4-hexylimidazole-2-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hexylimidazole-2-carboxamide is sourced from PubChem (CID 70128667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).