2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H35IN4O2 — CID 110046508

About 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046508) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046508
• Molecular Formula: C21H35IN4O2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NC1CCCCC1C.I
• InChI: InChI=1S/C21H34N4O2.HI/c1-15-10-11-17(19(12-15)27-5)13-22-21(23-14-20(26)25(3)4)24-18-9-7-6-8-16(18)2;/h10-12,16,18H,6-9,13-14H2,1-5H3,(H2,22,23,24);1H
• InChIKey: JVDBXCWXPXSFAH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046508) is 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NC1CCCCC1C.I.

What is the InChIKey of 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JVDBXCWXPXSFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-15-10-11-17(19(12-15)27-5)13-22-21(23-14-20(26)25(3)4)24-18-9-7-6-8-16(18)2;/h10-12,16,18H,6-9,13-14H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).