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

C20H34IN5O3 — CID 111883570

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

tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883570) has the molecular formula C20H34IN5O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111883570
• Molecular Formula: C20H34IN5O3
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.17
• IUPAC Name: tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(N2CCOCC2)cc1.I
• InChI: InChI=1S/C20H33N5O3.HI/c1-20(2,3)28-19(26)23-10-9-22-18(21-4)24-15-16-5-7-17(8-6-16)25-11-13-27-14-12-25;/h5-8H,9-15H2,1-4H3,(H,23,26)(H2,21,22,24);1H
• InChIKey: OQTQGEZZYAXSKQ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883570) is tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(N2CCOCC2)cc1.I.

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

The InChIKey is OQTQGEZZYAXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3.HI/c1-20(2,3)28-19(26)23-10-9-22-18(21-4)24-15-16-5-7-17(8-6-16)25-11-13-27-14-12-25;/h5-8H,9-15H2,1-4H3,(H,23,26)(H2,21,22,24);1H.

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

tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).