tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

C22H44IN5O3 — CID 109395657

About tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109395657) has the molecular formula C22H44IN5O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• PubChem CID: 109395657
• Molecular Formula: C22H44IN5O3
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• SMILES: CCCN(CC/N=C(\NCC)N1CCC(CN2CCOCC2)C1)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C22H43N5O3.HI/c1-6-10-26(21(28)30-22(3,4)5)12-9-24-20(23-7-2)27-11-8-19(18-27)17-25-13-15-29-16-14-25;/h19H,6-18H2,1-5H3,(H,23,24);1H
• InChIKey: DLSJLIQYIUAXKA-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 69.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	2.87
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-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109395657) is tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\NCC)N1CCC(CN2CCOCC2)C1)C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The InChIKey is DLSJLIQYIUAXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O3.HI/c1-6-10-26(21(28)30-22(3,4)5)12-9-24-20(23-7-2)27-11-8-19(18-27)17-25-13-15-29-16-14-25;/h19H,6-18H2,1-5H3,(H,23,24);1H.

What are the key properties of tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 553.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109395657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).