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

C23H37IN4O2 — CID 111947134

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

3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111947134) has the molecular formula C23H37IN4O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• PubChem CID: 111947134
• Molecular Formula: C23H37IN4O2
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.20
• IUPAC Name: 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• SMILES: C/N=C(\NCCCC1CCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1.I
• InChI: InChI=1S/C23H36N4O2.HI/c1-24-23(25-13-5-10-18-7-2-3-8-18)27-16-19-9-4-11-20(15-19)22(28)26-17-21-12-6-14-29-21;/h4,9,11,15,18,21H,2-3,5-8,10,12-14,16-17H2,1H3,(H,26,28)(H2,24,25,27);1H
• InChIKey: RFCLOYQSSYPLST-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (CID 111947134) is 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

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

The canonical SMILES for 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is C/N=C(\NCCCC1CCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1.I.

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

The InChIKey is RFCLOYQSSYPLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2.HI/c1-24-23(25-13-5-10-18-7-2-3-8-18)27-16-19-9-4-11-20(15-19)22(28)26-17-21-12-6-14-29-21;/h4,9,11,15,18,21H,2-3,5-8,10,12-14,16-17H2,1H3,(H,26,28)(H2,24,25,27);1H.

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

3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111947134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).