1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C21H32N4O3 — CID 109461428

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 109461428) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
• PubChem CID: 109461428
• Molecular Formula: C21H32N4O3
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.25
• IUPAC Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
• SMILES: CCC(CC)c1cc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)on1
• InChI: InChI=1S/C21H32N4O3/c1-5-16(6-2)20-14-19(28-25-20)15-23-21(22-3)24-17-9-7-10-18(13-17)27-12-8-11-26-4/h7,9-10,13-14,16H,5-6,8,11-12,15H2,1-4H3,(H2,22,23,24)
• InChIKey: MREIXBOTLJIALR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 80.91 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	388.51
LogP ≤ 5	4.18
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-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?

The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 109461428) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

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

The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCC(CC)c1cc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)on1.

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

The InChIKey is MREIXBOTLJIALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-5-16(6-2)20-14-19(28-25-20)15-23-21(22-3)24-17-9-7-10-18(13-17)27-12-8-11-26-4/h7,9-10,13-14,16H,5-6,8,11-12,15H2,1-4H3,(H2,22,23,24).

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 388.51 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 109461428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).