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

C23H31ClIN5O2 — CID 110049693

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

2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049693) has the molecular formula C23H31ClIN5O2 and a molecular weight of 571.89 g/mol. Its IUPAC name is 2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110049693
• Molecular Formula: C23H31ClIN5O2
• Molecular Weight: 571.89 g/mol
• Exact Mass: 571.12
• IUPAC Name: 2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCN(c3ccc(Cl)cc3)C2)cc1.I
• InChI: InChI=1S/C23H30ClN5O2.HI/c1-28(2)22(30)15-26-23(25-14-17-4-10-21(31-3)11-5-17)27-19-12-13-29(16-19)20-8-6-18(24)7-9-20;/h4-11,19H,12-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: JLCBJGMKYJKKQY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.89
LogP ≤ 5	3.37
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-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049693) is 2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCN(c3ccc(Cl)cc3)C2)cc1.I.

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

The InChIKey is JLCBJGMKYJKKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2.HI/c1-28(2)22(30)15-26-23(25-14-17-4-10-21(31-3)11-5-17)27-19-12-13-29(16-19)20-8-6-18(24)7-9-20;/h4-11,19H,12-16H2,1-3H3,(H2,25,26,27);1H.

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

2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 571.89 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).