1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

C22H41N7O2 — CID 111936511

About 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111936511) has the molecular formula C22H41N7O2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111936511
• Molecular Formula: C22H41N7O2
• Molecular Weight: 435.62 g/mol
• Exact Mass: 435.33
• IUPAC Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: CCC(CC)C(CN/C(=N\C)NCCCn1nc2n(c1=O)CCCC2)N1CCOCC1
• InChI: InChI=1S/C22H41N7O2/c1-4-18(5-2)19(27-13-15-31-16-14-27)17-25-21(23-3)24-10-8-12-29-22(30)28-11-7-6-9-20(28)26-29/h18-19H,4-17H2,1-3H3,(H2,23,24,25)
• InChIKey: GOVJZNKQBKNKSA-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.62
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111936511) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCC(CC)C(CN/C(=N\C)NCCCn1nc2n(c1=O)CCCC2)N1CCOCC1.

What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The InChIKey is GOVJZNKQBKNKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O2/c1-4-18(5-2)19(27-13-15-31-16-14-27)17-25-21(23-3)24-10-8-12-29-22(30)28-11-7-6-9-20(28)26-29/h18-19H,4-17H2,1-3H3,(H2,23,24,25).

What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine has a molecular weight of 435.62 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is sourced from PubChem (CID 111936511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).