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

C21H33IN4O3 — CID 111769560

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

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111769560) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111769560
• Molecular Formula: C21H33IN4O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CC3CCC2C3)cc1OC.I
• InChI: InChI=1S/C21H32N4O3.HI/c1-25(2)20(26)13-23-21(24-17-10-14-5-7-16(17)9-14)22-12-15-6-8-18(27-3)19(11-15)28-4;/h6,8,11,14,16-17H,5,7,9-10,12-13H2,1-4H3,(H2,22,23,24);1H
• InChIKey: VKVZYOMQRVSCJP-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	2.63
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-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111769560) is 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CC3CCC2C3)cc1OC.I.

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

The InChIKey is VKVZYOMQRVSCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-25(2)20(26)13-23-21(24-17-10-14-5-7-16(17)9-14)22-12-15-6-8-18(27-3)19(11-15)28-4;/h6,8,11,14,16-17H,5,7,9-10,12-13H2,1-4H3,(H2,22,23,24);1H.

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

2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111769560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).