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

C21H39N7O2 — CID 109395199

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

tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate (PubChem CID 109395199) has the molecular formula C21H39N7O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate
• PubChem CID: 109395199
• Molecular Formula: C21H39N7O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.32
• IUPAC Name: tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate
• SMILES: CCCN(CC/N=C(\NCC)NC1CCc2nc(CC)nn2C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H39N7O2/c1-7-13-27(20(29)30-21(4,5)6)14-12-23-19(22-9-3)24-16-10-11-18-25-17(8-2)26-28(18)15-16/h16H,7-15H2,1-6H3,(H2,22,23,24)
• InChIKey: XSFYTGXPEOYKRT-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	2.36
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'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate (CID 109395199) is tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate.

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

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

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

The InChIKey is XSFYTGXPEOYKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O2/c1-7-13-27(20(29)30-21(4,5)6)14-12-23-19(22-9-3)24-16-10-11-18-25-17(8-2)26-28(18)15-16/h16H,7-15H2,1-6H3,(H2,22,23,24).

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

tert-butyl N-[2-[[ethylamino-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate has a molecular weight of 421.59 g/mol, XLogP of 2.36, 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-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109395199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).