2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C23H36IN5O2 — CID 110047283

About 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047283) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110047283
• Molecular Formula: C23H36IN5O2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCN(C(=O)C2CCCCC2)C1.I
• InChI: InChI=1S/C23H35N5O2.HI/c1-27(2)21(29)16-25-23(24-15-18-9-5-3-6-10-18)26-20-13-14-28(17-20)22(30)19-11-7-4-8-12-19;/h3,5-6,9-10,19-20H,4,7-8,11-17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: GYGNDIMTRRRUJG-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	2.61
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'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047283) is 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCN(C(=O)C2CCCCC2)C1.I.

What is the InChIKey of 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is GYGNDIMTRRRUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-27(2)21(29)16-25-23(24-15-18-9-5-3-6-10-18)26-20-13-14-28(17-20)22(30)19-11-7-4-8-12-19;/h3,5-6,9-10,19-20H,4,7-8,11-17H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-benzyl-N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).