tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C23H40IN5O4 — CID 111887336

About tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111887336) has the molecular formula C23H40IN5O4 and a molecular weight of 577.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
• PubChem CID: 111887336
• Molecular Formula: C23H40IN5O4
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.21
• IUPAC Name: tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1OCCN1CCOCC1.I
• InChI: InChI=1S/C23H39N5O4.HI/c1-23(2,3)32-22(29)26-11-7-10-25-21(24-4)27-18-19-8-5-6-9-20(19)31-17-14-28-12-15-30-16-13-28;/h5-6,8-9H,7,10-18H2,1-4H3,(H,26,29)(H2,24,25,27);1H
• InChIKey: BKYJSOVFVDPTED-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 96.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111887336) is tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccccc1OCCN1CCOCC1.I.

What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

The InChIKey is BKYJSOVFVDPTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4.HI/c1-23(2,3)32-22(29)26-11-7-10-25-21(24-4)27-18-19-8-5-6-9-20(19)31-17-14-28-12-15-30-16-13-28;/h5-6,8-9H,7,10-18H2,1-4H3,(H,26,29)(H2,24,25,27);1H.

What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?

tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111887336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).