2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C23H40IN5O2 — CID 109390703

About 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 109390703) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• PubChem CID: 109390703
• Molecular Formula: C23H40IN5O2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• SMILES: CCOC1CC(N/C(=N/C)NCc2cccc(NC(=O)CN(C)C)c2)C1(CC)CC.I
• InChI: InChI=1S/C23H39N5O2.HI/c1-7-23(8-2)19(14-20(23)30-9-3)27-22(24-4)25-15-17-11-10-12-18(13-17)26-21(29)16-28(5)6;/h10-13,19-20H,7-9,14-16H2,1-6H3,(H,26,29)(H2,24,25,27);1H
• InChIKey: RGGDOMJBJCTDBP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	3.45
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 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The IUPAC name of 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 109390703) is 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is CCOC1CC(N/C(=N/C)NCc2cccc(NC(=O)CN(C)C)c2)C1(CC)CC.I.

What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The InChIKey is RGGDOMJBJCTDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-7-23(8-2)19(14-20(23)30-9-3)27-22(24-4)25-15-17-11-10-12-18(13-17)26-21(29)16-28(5)6;/h10-13,19-20H,7-9,14-16H2,1-6H3,(H,26,29)(H2,24,25,27);1H.

What are the key properties of 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 109390703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).