2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide

C17H20N4O2 — CID 21022316

IUPAC2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide
SMILES[C-]#[N+]c1c(C)nc(CCC)n1NC(=O)c1ccccc1OCC
InChIInChI=1S/C17H20N4O2/c1-5-9-15-19-12(3)16(18-4)21(15)20-17(22)13-10-7-8-11-14(13)23-6-2/h7-8,10-11H,5-6,9H2,1-3H3,(H,20,22)
InChIKeyYBJMEZAIJSJIQG-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.48
Rot. Bonds6

About 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide

2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide (PubChem CID 21022316) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide.

Molecular Properties

Compound Name2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide
PubChem CID21022316
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide
SMILES[C-]#[N+]c1c(C)nc(CCC)n1NC(=O)c1ccccc1OCC
InChIInChI=1S/C17H20N4O2/c1-5-9-15-19-12(3)16(18-4)21(15)20-17(22)13-10-7-8-11-14(13)23-6-2/h7-8,10-11H,5-6,9H2,1-3H3,(H,20,22)
InChIKeyYBJMEZAIJSJIQG-UHFFFAOYSA-N
XLogP3.48
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide?
The IUPAC name of 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide (CID 21022316) is 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide.
What is the SMILES notation for 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide?
The canonical SMILES for 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide is [C-]#[N+]c1c(C)nc(CCC)n1NC(=O)c1ccccc1OCC.
What is the InChIKey of 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide?
The InChIKey is YBJMEZAIJSJIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-5-9-15-19-12(3)16(18-4)21(15)20-17(22)13-10-7-8-11-14(13)23-6-2/h7-8,10-11H,5-6,9H2,1-3H3,(H,20,22).
What are the key properties of 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide?
2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide has a molecular weight of 312.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(5-isocyano-4-methyl-2-propylimidazol-1-yl)benzamide is sourced from PubChem (CID 21022316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).