N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide

C29H32N2O5 — CID 146586201

About N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide

N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide (PubChem CID 146586201) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide
• PubChem CID: 146586201
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCN[C@H]1c2ccc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2C[C@H]1O
• InChI: InChI=1S/C29H32N2O5/c1-18-21(4-3-5-24(18)20-6-9-27-28(16-20)35-13-12-34-27)17-36-23-7-8-25-22(14-23)15-26(33)29(25)31-11-10-30-19(2)32/h3-9,14,16,26,29,31,33H,10-13,15,17H2,1-2H3,(H,30,32)/t26-,29+/m1/s1
• InChIKey: BEXKZTRWWPVOKM-UHSQPCAPSA-N
• XLogP: 3.70
• TPSA: 89.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide (CID 146586201) is N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide is CC(=O)NCCN[C@H]1c2ccc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2C[C@H]1O.

What is the InChIKey of N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide?

The InChIKey is BEXKZTRWWPVOKM-UHSQPCAPSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-18-21(4-3-5-24(18)20-6-9-27-28(16-20)35-13-12-34-27)17-36-23-7-8-25-22(14-23)15-26(33)29(25)31-11-10-30-19(2)32/h3-9,14,16,26,29,31,33H,10-13,15,17H2,1-2H3,(H,30,32)/t26-,29+/m1/s1.

What are the key properties of N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide?

N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide has a molecular weight of 488.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,2R)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]ethyl]acetamide is sourced from PubChem (CID 146586201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).