1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine

C25H32N4O2 — CID 109431199

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine (PubChem CID 109431199) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine
• PubChem CID: 109431199
• Molecular Formula: C25H32N4O2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.25
• IUPAC Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine
• SMILES: C/N=C(/NCCc1cccc(OCCCc2ccccc2)c1)NCc1nc(C)c(C)o1
• InChI: InChI=1S/C25H32N4O2/c1-19-20(2)31-24(29-19)18-28-25(26-3)27-15-14-22-11-7-13-23(17-22)30-16-8-12-21-9-5-4-6-10-21/h4-7,9-11,13,17H,8,12,14-16,18H2,1-3H3,(H2,26,27,28)
• InChIKey: QIXAKTMPENOBCV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine?

The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine (CID 109431199) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine.

What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine?

The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine is C/N=C(/NCCc1cccc(OCCCc2ccccc2)c1)NCc1nc(C)c(C)o1.

What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine?

The InChIKey is QIXAKTMPENOBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-19-20(2)31-24(29-19)18-28-25(26-3)27-15-14-22-11-7-13-23(17-22)30-16-8-12-21-9-5-4-6-10-21/h4-7,9-11,13,17H,8,12,14-16,18H2,1-3H3,(H2,26,27,28).

What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine?

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine has a molecular weight of 420.56 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 109431199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).