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

C21H33IN4O4 — CID 111385047

About 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111385047) has the molecular formula C21H33IN4O4 and a molecular weight of 532.42 g/mol. Its IUPAC name is 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
• PubChem CID: 111385047
• Molecular Formula: C21H33IN4O4
• Molecular Weight: 532.42 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
• InChI: InChI=1S/C21H32N4O4.HI/c1-20(2,3)25-18(26)12-23-19(22-4)24-13-21(7-9-27-10-8-21)15-5-6-16-17(11-15)29-14-28-16;/h5-6,11H,7-10,12-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H
• InChIKey: NYABJEOSYFWBNZ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 93.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
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 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?

The IUPAC name of 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111385047) is 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I.

What is the InChIKey of 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?

The InChIKey is NYABJEOSYFWBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4.HI/c1-20(2,3)25-18(26)12-23-19(22-4)24-13-21(7-9-27-10-8-21)15-5-6-16-17(11-15)29-14-28-16;/h5-6,11H,7-10,12-14H2,1-4H3,(H,25,26)(H2,22,23,24);1H.

What are the key properties of 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?

2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 532.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111385047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).