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

C19H29N7 — CID 111194496

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

2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111194496) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111194496
• Molecular Formula: C19H29N7
• Molecular Weight: 355.49 g/mol
• Exact Mass: 355.25
• IUPAC Name: 2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)NCCc1ccccn1
• InChI: InChI=1S/C19H29N7/c1-20-19(23-14-11-16-8-4-5-12-21-16)22-13-7-10-18-25-24-17-9-3-2-6-15-26(17)18/h4-5,8,12H,2-3,6-7,9-11,13-15H2,1H3,(H2,20,22,23)
• InChIKey: PEYXQUDGTQCTAQ-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 80.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.49
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111194496) is 2-methyl-1-(2-pyridin-2-ylethyl)-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 2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The canonical SMILES for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is C/N=C(/NCCCc1nnc2n1CCCCC2)NCCc1ccccn1.

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

The InChIKey is PEYXQUDGTQCTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-20-19(23-14-11-16-8-4-5-12-21-16)22-13-7-10-18-25-24-17-9-3-2-6-15-26(17)18/h4-5,8,12H,2-3,6-7,9-11,13-15H2,1H3,(H2,20,22,23).

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

2-methyl-1-(2-pyridin-2-ylethyl)-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 355.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-pyridin-2-ylethyl)-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 111194496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).