1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C24H37IN4O4 — CID 111570448

About 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570448) has the molecular formula C24H37IN4O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• PubChem CID: 111570448
• Molecular Formula: C24H37IN4O4
• Molecular Weight: 572.49 g/mol
• Exact Mass: 572.19
• IUPAC Name: 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• SMILES: C/N=C(\NCC1(C(=O)N(C)C)CCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
• InChI: InChI=1S/C24H36N4O4.HI/c1-25-22(27-16-24(8-4-5-9-24)21(29)28(2)3)26-15-23(10-12-30-13-11-23)18-6-7-19-20(14-18)32-17-31-19;/h6-7,14H,4-5,8-13,15-17H2,1-3H3,(H2,25,26,27);1H
• InChIKey: QLRGYMLGOYBOIA-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The IUPAC name of 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570448) is 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The canonical SMILES for 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(\NCC1(C(=O)N(C)C)CCCC1)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I.

What is the InChIKey of 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The InChIKey is QLRGYMLGOYBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4.HI/c1-25-22(27-16-24(8-4-5-9-24)21(29)28(2)3)26-15-23(10-12-30-13-11-23)18-6-7-19-20(14-18)32-17-31-19;/h6-7,14H,4-5,8-13,15-17H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 572.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).