N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide

C30H35FN2O3 — CID 91534901

About N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide

N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide (PubChem CID 91534901) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide
• PubChem CID: 91534901
• Molecular Formula: C30H35FN2O3
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.26
• IUPAC Name: N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide
• SMILES: CCOCCCN(C)Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3C)cc1F)[C@H](O)C2
• InChI: InChI=1S/C30H35FN2O3/c1-4-36-15-7-14-33(3)19-21-10-11-23-18-28(34)29(26(23)16-21)32-30(35)25-13-12-22(17-27(25)31)24-9-6-5-8-20(24)2/h5-6,8-13,16-17,28-29,34H,4,7,14-15,18-19H2,1-3H3,(H,32,35)/t28-,29-/m1/s1
• InChIKey: JAMUWJZJIJLYGQ-FQLXRVMXSA-N
• XLogP: 5.05
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide?

The IUPAC name of N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide (CID 91534901) is N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide.

What is the SMILES notation for N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide?

The canonical SMILES for N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide is CCOCCCN(C)Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3C)cc1F)[C@H](O)C2.

What is the InChIKey of N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide?

The InChIKey is JAMUWJZJIJLYGQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-4-36-15-7-14-33(3)19-21-10-11-23-18-28(34)29(26(23)16-21)32-30(35)25-13-12-22(17-27(25)31)24-9-6-5-8-20(24)2/h5-6,8-13,16-17,28-29,34H,4,7,14-15,18-19H2,1-3H3,(H,32,35)/t28-,29-/m1/s1.

What are the key properties of N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide?

N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide has a molecular weight of 490.62 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide is sourced from PubChem (CID 91534901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).