2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C22H28N6O — CID 111403441

About 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111403441) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
• PubChem CID: 111403441
• Molecular Formula: C22H28N6O
• Molecular Weight: 392.51 g/mol
• Exact Mass: 392.23
• IUPAC Name: 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
• SMILES: C/N=C(\NCCCOC(C)c1ccccc1)NCc1nncn1-c1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-18(19-10-5-3-6-11-19)29-15-9-14-24-22(23-2)25-16-21-27-26-17-28(21)20-12-7-4-8-13-20/h3-8,10-13,17-18H,9,14-16H2,1-2H3,(H2,23,24,25)
• InChIKey: JHHCRIZJVICRBR-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.51
LogP ≤ 5	3.10
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-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

The IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111403441) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

What is the SMILES notation for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

The canonical SMILES for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCc1nncn1-c1ccccc1.

What is the InChIKey of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

The InChIKey is JHHCRIZJVICRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-18(19-10-5-3-6-11-19)29-15-9-14-24-22(23-2)25-16-21-27-26-17-28(21)20-12-7-4-8-13-20/h3-8,10-13,17-18H,9,14-16H2,1-2H3,(H2,23,24,25).

What are the key properties of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 392.51 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111403441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).