2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

C19H34N6 — CID 111557923

About 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111557923) has the molecular formula C19H34N6 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• PubChem CID: 111557923
• Molecular Formula: C19H34N6
• Molecular Weight: 346.52 g/mol
• Exact Mass: 346.28
• IUPAC Name: 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• SMILES: C/N=C(\NCCC1CCCC(C)C1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H34N6/c1-15-7-6-8-16(13-15)10-11-21-19(20-2)22-14-18-24-23-17-9-4-3-5-12-25(17)18/h15-16H,3-14H2,1-2H3,(H2,20,21,22)
• InChIKey: BPTDOKMPDCEJIN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?

The IUPAC name of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111557923) is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

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

The canonical SMILES for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is C/N=C(\NCCC1CCCC(C)C1)NCc1nnc2n1CCCCC2.

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

The InChIKey is BPTDOKMPDCEJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6/c1-15-7-6-8-16(13-15)10-11-21-19(20-2)22-14-18-24-23-17-9-4-3-5-12-25(17)18/h15-16H,3-14H2,1-2H3,(H2,20,21,22).

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

2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111557923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).