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

C22H38IN5O4 — CID 111885028

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

tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885028) has the molecular formula C22H38IN5O4 and a molecular weight of 563.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111885028
• Molecular Formula: C22H38IN5O4
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.20
• IUPAC Name: tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1cccc(OCCN2CCOCC2)c1.I
• InChI: InChI=1S/C22H37N5O4.HI/c1-22(2,3)31-21(28)25-9-8-24-20(23-4)26-17-18-6-5-7-19(16-18)30-15-12-27-10-13-29-14-11-27;/h5-7,16H,8-15,17H2,1-4H3,(H,25,28)(H2,23,24,26);1H
• InChIKey: SRLORYOJAIGQDS-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 96.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	2.21
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-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885028) is tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1cccc(OCCN2CCOCC2)c1.I.

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

The InChIKey is SRLORYOJAIGQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4.HI/c1-22(2,3)31-21(28)25-9-8-24-20(23-4)26-17-18-6-5-7-19(16-18)30-15-12-27-10-13-29-14-11-27;/h5-7,16H,8-15,17H2,1-4H3,(H,25,28)(H2,23,24,26);1H.

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

tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).