tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C20H41IN6O2 — CID 109465473

About tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465473) has the molecular formula C20H41IN6O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109465473
• Molecular Formula: C20H41IN6O2
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.23
• IUPAC Name: tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCN(CC)CC1)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C20H40N6O2.HI/c1-7-21-18(22-13-16(3)25-11-9-24(8-2)10-12-25)23-17-14-26(15-17)19(27)28-20(4,5)6;/h16-17H,7-15H2,1-6H3,(H2,21,22,23);1H
• InChIKey: ZKIAPRLPPXCVBD-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 72.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	1.80
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-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465473) is tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

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

The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NC1CN(C(=O)OC(C)(C)C)C1.I.

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

The InChIKey is ZKIAPRLPPXCVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O2.HI/c1-7-21-18(22-13-16(3)25-11-9-24(8-2)10-12-25)23-17-14-26(15-17)19(27)28-20(4,5)6;/h16-17H,7-15H2,1-6H3,(H2,21,22,23);1H.

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

tert-butyl 3-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 1.80, 6 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-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).