tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

C22H42IN7O2 — CID 109395214

About tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109395214) has the molecular formula C22H42IN7O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• PubChem CID: 109395214
• Molecular Formula: C22H42IN7O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.24
• IUPAC Name: tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
• SMILES: CCCN(CC/N=C(\NCC)NC1CCc2nc(C(C)C)nn2C1)C(=O)OC(C)(C)C.I
• InChI: InChI=1S/C22H41N7O2.HI/c1-8-13-28(21(30)31-22(5,6)7)14-12-24-20(23-9-2)25-17-10-11-18-26-19(16(3)4)27-29(18)15-17;/h16-17H,8-15H2,1-7H3,(H2,23,24,25);1H
• InChIKey: AFOJXUKGGDVWGZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109395214) is tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\NCC)NC1CCc2nc(C(C)C)nn2C1)C(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

The InChIKey is AFOJXUKGGDVWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O2.HI/c1-8-13-28(21(30)31-22(5,6)7)14-12-24-20(23-9-2)25-17-10-11-18-26-19(16(3)4)27-29(18)15-17;/h16-17H,8-15H2,1-7H3,(H2,23,24,25);1H.

What are the key properties of tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?

tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[ethylamino-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109395214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).