2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H37IN4O3 — CID 110046098

About 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046098) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046098
• Molecular Formula: C22H37IN4O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(C)Oc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NCC1CCOC1.I
• InChI: InChI=1S/C22H36N4O3.HI/c1-6-17(3)29-20-11-16(2)7-8-19(20)13-24-22(25-14-21(27)26(4)5)23-12-18-9-10-28-15-18;/h7-8,11,17-18H,6,9-10,12-15H2,1-5H3,(H2,23,24,25);1H
• InChIKey: AIBHDYSZQYVDHD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046098) is 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)Oc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NCC1CCOC1.I.

What is the InChIKey of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is AIBHDYSZQYVDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-6-17(3)29-20-11-16(2)7-8-19(20)13-24-22(25-14-21(27)26(4)5)23-12-18-9-10-28-15-18;/h7-8,11,17-18H,6,9-10,12-15H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).