N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide

C60H68N4O8 — CID 160660705

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide (PubChem CID 160660705) has the molecular formula C60H68N4O8 and a molecular weight of 973.22 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide
• PubChem CID: 160660705
• Molecular Formula: C60H68N4O8
• Molecular Weight: 973.22 g/mol
• Exact Mass: 972.50
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide
• SMILES: Cc1ccc(-c2ccc(CC(=O)NC(CN3CCCC3)C(O)c3ccc4c(c3)OCCO4)cc2)cc1.Cc1cccc(-c2ccc(CC(=O)NC(CN3CCCC3)C(O)c3ccc4c(c3)OCCO4)cc2)c1
• InChI: InChI=1S/2C30H34N2O4/c1-21-4-8-23(9-5-21)24-10-6-22(7-11-24)18-29(33)31-26(20-32-14-2-3-15-32)30(34)25-12-13-27-28(19-25)36-17-16-35-27;1-21-5-4-6-24(17-21)23-9-7-22(8-10-23)18-29(33)31-26(20-32-13-2-3-14-32)30(34)25-11-12-27-28(19-25)36-16-15-35-27/h4-13,19,26,30,34H,2-3,14-18,20H2,1H3,(H,31,33);4-12,17,19,26,30,34H,2-3,13-16,18,20H2,1H3,(H,31,33)
• InChIKey: RLQDERZGKHEAJM-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 142.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.22
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide (CID 160660705) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide is Cc1ccc(-c2ccc(CC(=O)NC(CN3CCCC3)C(O)c3ccc4c(c3)OCCO4)cc2)cc1.Cc1cccc(-c2ccc(CC(=O)NC(CN3CCCC3)C(O)c3ccc4c(c3)OCCO4)cc2)c1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide?

The InChIKey is RLQDERZGKHEAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H34N2O4/c1-21-4-8-23(9-5-21)24-10-6-22(7-11-24)18-29(33)31-26(20-32-14-2-3-15-32)30(34)25-12-13-27-28(19-25)36-17-16-35-27;1-21-5-4-6-24(17-21)23-9-7-22(8-10-23)18-29(33)31-26(20-32-13-2-3-14-32)30(34)25-11-12-27-28(19-25)36-16-15-35-27/h4-13,19,26,30,34H,2-3,14-18,20H2,1H3,(H,31,33);4-12,17,19,26,30,34H,2-3,13-16,18,20H2,1H3,(H,31,33).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide has a molecular weight of 973.22 g/mol, XLogP of 8.58, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-methylphenyl)phenyl]acetamide is sourced from PubChem (CID 160660705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).