1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C23H36N6O2 — CID 111682740

About 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111682740) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111682740
• Molecular Formula: C23H36N6O2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.29
• IUPAC Name: 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)Oc1ccccc1OC)NCCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C23H36N6O2/c1-4-24-23(26-17-18(2)31-20-12-8-7-11-19(20)30-3)25-15-10-14-22-28-27-21-13-6-5-9-16-29(21)22/h7-8,11-12,18H,4-6,9-10,13-17H2,1-3H3,(H2,24,25,26)
• InChIKey: ARXAHGHPCSGHIE-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	2.97
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 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111682740) is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCCc1nnc2n1CCCCC2.

What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The InChIKey is ARXAHGHPCSGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-4-24-23(26-17-18(2)31-20-12-8-7-11-19(20)30-3)25-15-10-14-22-28-27-21-13-6-5-9-16-29(21)22/h7-8,11-12,18H,4-6,9-10,13-17H2,1-3H3,(H2,24,25,26).

What are the key properties of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 428.58 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111682740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).