N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine

C25H33NO3 — CID 7076977

About N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine

N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine (PubChem CID 7076977) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine.

Molecular Properties

• Compound Name: N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
• PubChem CID: 7076977
• Molecular Formula: C25H33NO3
• Molecular Weight: 395.54 g/mol
• Exact Mass: 395.25
• IUPAC Name: N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
• SMILES: COc1ccc(/C=N/CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1
• InChI: InChI=1S/C25H33NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,18,20,22H,13-17H2,1-4H3/b26-18+/t20-,22-/m1/s1
• InChIKey: WUVVKZOGORTHGC-WSWZXSTISA-N
• XLogP: 5.50
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine?

The IUPAC name of N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine (CID 7076977) is N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine.

What is the SMILES notation for N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine?

The canonical SMILES for N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine is COc1ccc(/C=N/CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1.

What is the InChIKey of N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine?

The InChIKey is WUVVKZOGORTHGC-WSWZXSTISA-N. The full InChI is InChI=1S/C25H33NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,18,20,22H,13-17H2,1-4H3/b26-18+/t20-,22-/m1/s1.

What are the key properties of N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine?

N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine has a molecular weight of 395.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 7076977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).