N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C33H40N2O4 — CID 22049339

About N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049339) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22049339
• Molecular Formula: C33H40N2O4
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.30
• IUPAC Name: N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: COc1ccc(C(CCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)Oc2cccc(C(C)=O)c2)cc1
• InChI: InChI=1S/C33H40N2O4/c1-23(2)33(37)34-29-9-5-8-28(21-29)25-15-18-35(19-16-25)20-17-32(26-11-13-30(38-4)14-12-26)39-31-10-6-7-27(22-31)24(3)36/h5-14,21-23,25,32H,15-20H2,1-4H3,(H,34,37)
• InChIKey: AOSLYIXWQPTJNE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049339) is N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is COc1ccc(C(CCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)Oc2cccc(C(C)=O)c2)cc1.

What is the InChIKey of N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is AOSLYIXWQPTJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-23(2)33(37)34-29-9-5-8-28(21-29)25-15-18-35(19-16-25)20-17-32(26-11-13-30(38-4)14-12-26)39-31-10-6-7-27(22-31)24(3)36/h5-14,21-23,25,32H,15-20H2,1-4H3,(H,34,37).

What are the key properties of N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 528.69 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).