2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide

C₁₃H₂₃N₅O₂ — CID 109429021

About 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide

2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide (PubChem CID 109429021) has the molecular formula C₁₃H₂₃N₅O₂ and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
• PubChem CID: 109429021
• Molecular Formula: C₁₃H₂₃N₅O₂
• Molecular Weight: 281.36 g/mol
• Exact Mass: 281.19
• IUPAC Name: 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
• SMILES: CCCNC(=O)CN/C(=N\C)NCc1nc(C)c(C)o1
• InChI: InChI=1S/C13H23N5O2/c1-5-6-15-11(19)7-16-13(14-4)17-8-12-18-9(2)10(3)20-12/h5-8H2,1-4H3,(H,15,19)(H2,14,16,17)
• InChIKey: XFLAHDXYJSKJLM-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.36
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?

The IUPAC name of 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide (CID 109429021) is 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide.

What is the SMILES notation for 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?

The canonical SMILES for 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCc1nc(C)c(C)o1.

What is the InChIKey of 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?

The InChIKey is XFLAHDXYJSKJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-5-6-15-11(19)7-16-13(14-4)17-8-12-18-9(2)10(3)20-12/h5-8H2,1-4H3,(H,15,19)(H2,14,16,17).

What are the key properties of 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?

2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide has a molecular weight of 281.36 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 109429021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109429021 — identifiers, structure, computed properties (public domain)

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