4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

C22H33N7O2 — CID 111874411

About 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111874411) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
• PubChem CID: 111874411
• Molecular Formula: C22H33N7O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.27
• IUPAC Name: 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C22H33N7O2/c1-4-23-21(25-16-17-9-11-18(12-10-17)20(30)27(2)3)24-13-7-15-29-22(31)28-14-6-5-8-19(28)26-29/h9-12H,4-8,13-16H2,1-3H3,(H2,23,24,25)
• InChIKey: KRVIVBJUZKZKIK-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111874411) is 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCCn1nc2n(c1=O)CCCC2.

What is the InChIKey of 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?

The InChIKey is KRVIVBJUZKZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-4-23-21(25-16-17-9-11-18(12-10-17)20(30)27(2)3)24-13-7-15-29-22(31)28-14-6-5-8-19(28)26-29/h9-12H,4-8,13-16H2,1-3H3,(H2,23,24,25).

What are the key properties of 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?

4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 427.55 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111874411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).