tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C22H42IN5O4 — CID 109392427

About tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109392427) has the molecular formula C22H42IN5O4 and a molecular weight of 567.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
• PubChem CID: 109392427
• Molecular Formula: C22H42IN5O4
• Molecular Weight: 567.51 g/mol
• Exact Mass: 567.23
• IUPAC Name: tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
• SMILES: CCCN(CCN/C(=N\C)N1CCC(C(=O)N2CCOCC2)CC1)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C22H41N5O4.HI/c1-6-10-27(21(29)31-22(2,3)4)13-9-24-20(23-5)26-11-7-18(8-12-26)19(28)25-14-16-30-17-15-25;/h18H,6-17H2,1-5H3,(H,23,24);1H
• InChIKey: GFTMUWCSPIADCB-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
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 N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109392427) is tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(=N\C)N1CCC(C(=O)N2CCOCC2)CC1)C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

The InChIKey is GFTMUWCSPIADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O4.HI/c1-6-10-27(21(29)31-22(2,3)4)13-9-24-20(23-5)26-11-7-18(8-12-26)19(28)25-14-16-30-17-15-25;/h18H,6-17H2,1-5H3,(H,23,24);1H.

What are the key properties of tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 567.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109392427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).