3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

C23H30ClIN4O2 — CID 111358759

About 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111358759) has the molecular formula C23H30ClIN4O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• PubChem CID: 111358759
• Molecular Formula: C23H30ClIN4O2
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.11
• IUPAC Name: 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(C(=O)NCC2CCCO2)c1.I
• InChI: InChI=1S/C23H29ClN4O2.HI/c1-25-23(26-11-10-17-5-3-8-20(24)14-17)28-15-18-6-2-7-19(13-18)22(29)27-16-21-9-4-12-30-21;/h2-3,5-8,13-14,21H,4,9-12,15-16H2,1H3,(H,27,29)(H2,25,26,28);1H
• InChIKey: PPEXABAYDRJQJW-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
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 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The IUPAC name of 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (CID 111358759) is 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

What is the SMILES notation for 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The canonical SMILES for 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1cccc(C(=O)NCC2CCCO2)c1.I.

What is the InChIKey of 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The InChIKey is PPEXABAYDRJQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2.HI/c1-25-23(26-11-10-17-5-3-8-20(24)14-17)28-15-18-6-2-7-19(13-18)22(29)27-16-21-9-4-12-30-21;/h2-3,5-8,13-14,21H,4,9-12,15-16H2,1H3,(H,27,29)(H2,25,26,28);1H.

What are the key properties of 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 556.88 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111358759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).