2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H33IN6O3 — CID 111366158

About 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111366158) has the molecular formula C18H33IN6O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111366158
• Molecular Formula: C18H33IN6O3
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1noc(C)c1C/N=C(/NCCCN1CCOCC1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C18H32N6O3.HI/c1-14-16(15(2)27-22-14)12-20-18(21-13-17(25)23(3)4)19-6-5-7-24-8-10-26-11-9-24;/h5-13H2,1-4H3,(H2,19,20,21);1H
• InChIKey: COGKUEOJCSIFLW-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111366158) is 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1noc(C)c1C/N=C(/NCCCN1CCOCC1)NCC(=O)N(C)C.I.

What is the InChIKey of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is COGKUEOJCSIFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O3.HI/c1-14-16(15(2)27-22-14)12-20-18(21-13-17(25)23(3)4)19-6-5-7-24-8-10-26-11-9-24;/h5-13H2,1-4H3,(H2,19,20,21);1H.

What are the key properties of 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111366158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).