2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H29ClIN5O — CID 110049671

About 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049671) has the molecular formula C22H29ClIN5O and a molecular weight of 541.87 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110049671
• Molecular Formula: C22H29ClIN5O
• Molecular Weight: 541.87 g/mol
• Exact Mass: 541.11
• IUPAC Name: 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCN(c2ccc(Cl)cc2)C1.I
• InChI: InChI=1S/C22H28ClN5O.HI/c1-27(2)21(29)15-25-22(24-14-17-6-4-3-5-7-17)26-19-12-13-28(16-19)20-10-8-18(23)9-11-20;/h3-11,19H,12-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: PXFLQHJFRYNEMX-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.87
LogP ≤ 5	3.36
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-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049671) is 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCN(c2ccc(Cl)cc2)C1.I.

What is the InChIKey of 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is PXFLQHJFRYNEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O.HI/c1-27(2)21(29)15-25-22(24-14-17-6-4-3-5-7-17)26-19-12-13-28(16-19)20-10-8-18(23)9-11-20;/h3-11,19H,12-16H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 541.87 g/mol, XLogP of 3.36, 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-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).