1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C21H33N5O2 — CID 111675248

About 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111675248) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
• PubChem CID: 111675248
• Molecular Formula: C21H33N5O2
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.26
• IUPAC Name: 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
• SMILES: CCCCOc1ncccc1CN/C(=N/C)NCc1cc(C(CC)CC)no1
• InChI: InChI=1S/C21H33N5O2/c1-5-8-12-27-20-17(10-9-11-23-20)14-24-21(22-4)25-15-18-13-19(26-28-18)16(6-2)7-3/h9-11,13,16H,5-8,12,14-15H2,1-4H3,(H2,22,24,25)
• InChIKey: AUOGCLGWSHCWPP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	4.02
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 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111675248) is 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCCCOc1ncccc1CN/C(=N/C)NCc1cc(C(CC)CC)no1.

What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

The InChIKey is AUOGCLGWSHCWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-5-8-12-27-20-17(10-9-11-23-20)14-24-21(22-4)25-15-18-13-19(26-28-18)16(6-2)7-3/h9-11,13,16H,5-8,12,14-15H2,1-4H3,(H2,22,24,25).

What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111675248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).