N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

C29H33NO5 — CID 1071993

About N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 1071993) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
• PubChem CID: 1071993
• Molecular Formula: C29H33NO5
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.24
• IUPAC Name: N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
• SMILES: COc1ccccc1[C@H](CCN(Cc1ccc(OC(C)C)cc1)C(C)=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33NO5/c1-20(2)35-24-12-9-22(10-13-24)18-30(21(3)31)16-15-25(26-7-5-6-8-27(26)32-4)23-11-14-28-29(17-23)34-19-33-28/h5-14,17,20,25H,15-16,18-19H2,1-4H3/t25-/m1/s1
• InChIKey: BJINKCRYMIKKCL-RUZDIDTESA-N
• XLogP: 5.78
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?

The IUPAC name of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (CID 1071993) is N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.

What is the SMILES notation for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?

The canonical SMILES for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is COc1ccccc1[C@H](CCN(Cc1ccc(OC(C)C)cc1)C(C)=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?

The InChIKey is BJINKCRYMIKKCL-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33NO5/c1-20(2)35-24-12-9-22(10-13-24)18-30(21(3)31)16-15-25(26-7-5-6-8-27(26)32-4)23-11-14-28-29(17-23)34-19-33-28/h5-14,17,20,25H,15-16,18-19H2,1-4H3/t25-/m1/s1.

What are the key properties of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?

N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 475.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 1071993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).