1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C16H25N7O — CID 111707971

About 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111707971) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
• PubChem CID: 111707971
• Molecular Formula: C16H25N7O
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.21
• IUPAC Name: 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCc1ncnn1C
• InChI: InChI=1S/C16H25N7O/c1-6-17-16(20-9-14-21-10-22-23(14)4)19-8-13-12(3)15(24-5)11(2)7-18-13/h7,10H,6,8-9H2,1-5H3,(H2,17,19,20)
• InChIKey: ZEOAAVLWVAPDEE-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111707971) is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCc1ncnn1C.

What is the InChIKey of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

The InChIKey is ZEOAAVLWVAPDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-6-17-16(20-9-14-21-10-22-23(14)4)19-8-13-12(3)15(24-5)11(2)7-18-13/h7,10H,6,8-9H2,1-5H3,(H2,17,19,20).

What are the key properties of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 331.42 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111707971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).