2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine

C₁₂H₂₀N₄ — CID 122082621

About 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine

2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine (PubChem CID 122082621) has the molecular formula C₁₂H₂₀N₄ and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

• Compound Name: 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine
• PubChem CID: 122082621
• Molecular Formula: C₁₂H₂₀N₄
• Molecular Weight: 220.32 g/mol
• Exact Mass: 220.17
• IUPAC Name: 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine
• SMILES: CCc1ccnc(C/N=C(\N)NC(C)C)c1
• InChI: InChI=1S/C12H20N4/c1-4-10-5-6-14-11(7-10)8-15-12(13)16-9(2)3/h5-7,9H,4,8H2,1-3H3,(H3,13,15,16)
• InChIKey: CDSVJRHRTKFONM-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 63.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	220.32
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine?

The IUPAC name of 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine (CID 122082621) is 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine.

What is the SMILES notation for 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine?

The canonical SMILES for 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine is CCc1ccnc(C/N=C(\N)NC(C)C)c1.

What is the InChIKey of 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine?

The InChIKey is CDSVJRHRTKFONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-4-10-5-6-14-11(7-10)8-15-12(13)16-9(2)3/h5-7,9H,4,8H2,1-3H3,(H3,13,15,16).

What are the key properties of 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine?

2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine has a molecular weight of 220.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 122082621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122082621 — identifiers, structure, computed properties (public domain)

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