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

C23H39IN4O3 — CID 110045372

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

2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045372) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045372
• Molecular Formula: C23H39IN4O3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COCCOc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCC1.I
• InChI: InChI=1S/C23H38N4O3.HI/c1-18-10-11-20(21(14-18)30-13-12-29-4)16-25-23(26-17-22(28)27(2)3)24-15-19-8-6-5-7-9-19;/h10-11,14,19H,5-9,12-13,15-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: HERTYEVHOVXBQR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045372) is 2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COCCOc1cc(C)ccc1C/N=C(\NCC(=O)N(C)C)NCC1CCCCC1.I.

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

The InChIKey is HERTYEVHOVXBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-18-10-11-20(21(14-18)30-13-12-29-4)16-25-23(26-17-22(28)27(2)3)24-15-19-8-6-5-7-9-19;/h10-11,14,19H,5-9,12-13,15-17H2,1-4H3,(H2,24,25,26);1H.

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

2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(cyclohexylmethyl)-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).