tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C22H37IN4O3 — CID 111620731

About tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111620731) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111620731
• Molecular Formula: C22H37IN4O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C22H36N4O3.HI/c1-16-8-10-17(11-9-16)19-18(7-6-14-28-19)15-26-20(23-5)24-12-13-25-21(27)29-22(2,3)4;/h8-11,18-19H,6-7,12-15H2,1-5H3,(H,25,27)(H2,23,24,26);1H
• InChIKey: KAFPELHTEGDDRU-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111620731) is tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCOC1c1ccc(C)cc1.I.

What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is KAFPELHTEGDDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-16-8-10-17(11-9-16)19-18(7-6-14-28-19)15-26-20(23-5)24-12-13-25-21(27)29-22(2,3)4;/h8-11,18-19H,6-7,12-15H2,1-5H3,(H,25,27)(H2,23,24,26);1H.

What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111620731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).