Methadyl acetate

C₂₃H₃₁NO₂ — CID 10517

About Methadyl acetate

Methadyl acetate (PubChem CID 10517) has the molecular formula C₂₃H₃₁NO₂ and a molecular weight of 353.51 g/mol. Its IUPAC name is [6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate.

Molecular Properties

• Compound Name: Methadyl acetate
• PubChem CID: 10517
• Molecular Formula: C₂₃H₃₁NO₂
• Molecular Weight: 353.51 g/mol
• Exact Mass: 353.24
• IUPAC Name: [6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate
• SMILES: CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
• InChIKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methadyl acetate?

The IUPAC name of Methadyl acetate (CID 10517) is [6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate.

What is the SMILES notation for Methadyl acetate?

The canonical SMILES for Methadyl acetate is CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of Methadyl acetate?

The InChIKey is XBMIVRRWGCYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3.

What are the key properties of Methadyl acetate?

Methadyl acetate has a molecular weight of 353.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methadyl acetate is sourced from PubChem (CID 10517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10517 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1729 — approved-drug record (CC BY-SA 4.0)

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