tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H38IN5O3 — CID 109467345

About tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109467345) has the molecular formula C19H38IN5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109467345
• Molecular Formula: C19H38IN5O3
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.20
• IUPAC Name: tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C19H37N5O3.HI/c1-7-20-16(21-14-19(5,6)24-8-10-26-11-9-24)22-15-12-23(13-15)17(25)27-18(2,3)4;/h15H,7-14H2,1-6H3,(H2,20,21,22);1H
• InChIKey: WJGJMVGYTUQYKZ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
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 tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109467345) is tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NC1CN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The InChIKey is WJGJMVGYTUQYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3.HI/c1-7-20-16(21-14-19(5,6)24-8-10-26-11-9-24)22-15-12-23(13-15)17(25)27-18(2,3)4;/h15H,7-14H2,1-6H3,(H2,20,21,22);1H.

What are the key properties of tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109467345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).