3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C20H34IN5O2 — CID 111633096

About 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111633096) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111633096
• Molecular Formula: C20H34IN5O2
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.18
• IUPAC Name: 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• SMILES: C/N=C(/NCCc1cccc(C(=O)NC)c1)NCCN(CCOC)C1CC1.I
• InChI: InChI=1S/C20H33N5O2.HI/c1-21-19(26)17-6-4-5-16(15-17)9-10-23-20(22-2)24-11-12-25(13-14-27-3)18-7-8-18;/h4-6,15,18H,7-14H2,1-3H3,(H,21,26)(H2,22,23,24);1H
• InChIKey: DWXISPFROWBICO-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
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 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111633096) is 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCCN(CCOC)C1CC1.I.

What is the InChIKey of 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The InChIKey is DWXISPFROWBICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-21-19(26)17-6-4-5-16(15-17)9-10-23-20(22-2)24-11-12-25(13-14-27-3)18-7-8-18;/h4-6,15,18H,7-14H2,1-3H3,(H,21,26)(H2,22,23,24);1H.

What are the key properties of 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111633096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).