2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide

C29H31FN2O4 — CID 45225262

About 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide

2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide (PubChem CID 45225262) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
• PubChem CID: 45225262
• Molecular Formula: C29H31FN2O4
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.23
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
• SMILES: Cc1cc(F)ccc1NC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCCC(C)C1
• InChI: InChI=1S/C29H31FN2O4/c1-19-4-3-11-32(15-19)16-23-13-21(22-6-10-27-28(14-22)36-18-35-27)5-9-26(23)34-17-29(33)31-25-8-7-24(30)12-20(25)2/h5-10,12-14,19H,3-4,11,15-18H2,1-2H3,(H,31,33)
• InChIKey: USFPPZGMKHYWOC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide (CID 45225262) is 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide is Cc1cc(F)ccc1NC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCCC(C)C1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide?

The InChIKey is USFPPZGMKHYWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-19-4-3-11-32(15-19)16-23-13-21(22-6-10-27-28(14-22)36-18-35-27)5-9-26(23)34-17-29(33)31-25-8-7-24(30)12-20(25)2/h5-10,12-14,19H,3-4,11,15-18H2,1-2H3,(H,31,33).

What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide?

2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide has a molecular weight of 490.58 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 45225262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).