2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H35IN4O4 — CID 111842567

About 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111842567) has the molecular formula C22H35IN4O4 and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111842567
• Molecular Formula: C22H35IN4O4
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1cc(C/N=C(\NCC(=O)N(C)C)NC2CC3CCC2C3)cc(OC)c1OC.I
• InChI: InChI=1S/C22H34N4O4.HI/c1-26(2)20(27)13-24-22(25-17-9-14-6-7-16(17)8-14)23-12-15-10-18(28-3)21(30-5)19(11-15)29-4;/h10-11,14,16-17H,6-9,12-13H2,1-5H3,(H2,23,24,25);1H
• InChIKey: BIUPJBPWJDVOTR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111842567) is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1cc(C/N=C(\NCC(=O)N(C)C)NC2CC3CCC2C3)cc(OC)c1OC.I.

What is the InChIKey of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is BIUPJBPWJDVOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4.HI/c1-26(2)20(27)13-24-22(25-17-9-14-6-7-16(17)8-14)23-12-15-10-18(28-3)21(30-5)19(11-15)29-4;/h10-11,14,16-17H,6-9,12-13H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111842567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).