tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C22H45IN6O3 — CID 109394290

About tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109394290) has the molecular formula C22H45IN6O3 and a molecular weight of 568.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
• PubChem CID: 109394290
• Molecular Formula: C22H45IN6O3
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.26
• IUPAC Name: tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
• SMILES: CCCNC(=O)CN1CCC(N/C(=N/C)NCCN(CCC)C(=O)OC(C)(C)C)CC1.I
• InChI: InChI=1S/C22H44N6O3.HI/c1-7-11-24-19(29)17-27-14-9-18(10-15-27)26-20(23-6)25-12-16-28(13-8-2)21(30)31-22(3,4)5;/h18H,7-17H2,1-6H3,(H,24,29)(H2,23,25,26);1H
• InChIKey: CVSHTTFAZZYZJQ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 98.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
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-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109394290) is tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/C)NCCN(CCC)C(=O)OC(C)(C)C)CC1.I.

What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

The InChIKey is CVSHTTFAZZYZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O3.HI/c1-7-11-24-19(29)17-27-14-9-18(10-15-27)26-20(23-6)25-12-16-28(13-8-2)21(30)31-22(3,4)5;/h18H,7-17H2,1-6H3,(H,24,29)(H2,23,25,26);1H.

What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?

tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 568.55 g/mol, XLogP of 2.41, 10 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-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109394290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).