N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

C₁₉H₃₀ClIN₄O — CID 111294336

About N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111294336) has the molecular formula C₁₉H₃₀ClIN₄O and a molecular weight of 492.83 g/mol. Its IUPAC name is N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
• PubChem CID: 111294336
• Molecular Formula: C₁₉H₃₀ClIN₄O
• Molecular Weight: 492.83 g/mol
• Exact Mass: 492.12
• IUPAC Name: N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1Cl.I
• InChI: InChI=1S/C19H29ClN4O.HI/c1-21-19(24(2)14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15;/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23)(H,22,25);1H
• InChIKey: JIJQZDRNXUUZOK-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.83
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111294336) is N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is C/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1Cl.I.

What is the InChIKey of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

The InChIKey is JIJQZDRNXUUZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O.HI/c1-21-19(24(2)14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15;/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23)(H,22,25);1H.

What are the key properties of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?

N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 492.83 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111294336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111294336 — identifiers, structure, computed properties (public domain)

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