N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid

C29H36ClN3O7 — CID 15940252

About N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid

N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid (PubChem CID 15940252) has the molecular formula C29H36ClN3O7 and a molecular weight of 574.07 g/mol. Its IUPAC name is N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid
• PubChem CID: 15940252
• Molecular Formula: C29H36ClN3O7
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid
• SMILES: CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)c1ccco1
• InChI: InChI=1S/C24H32ClN3O4.C5H4O3/c1-17(29)27-22-8-7-21(30)13-23(22)32-16-24(2,31)15-26-20-9-11-28(12-10-20)14-18-3-5-19(25)6-4-18;6-5(7)4-2-1-3-8-4/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29);1-3H,(H,6,7)/t24-;/m0./s1
• InChIKey: LLNDAOQCZILYEM-JIDHJSLPSA-N
• XLogP: 4.37
• TPSA: 144.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid?

The IUPAC name of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid (CID 15940252) is N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid.

What is the SMILES notation for N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid?

The canonical SMILES for N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid is CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)c1ccco1.

What is the InChIKey of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid?

The InChIKey is LLNDAOQCZILYEM-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H32ClN3O4.C5H4O3/c1-17(29)27-22-8-7-21(30)13-23(22)32-16-24(2,31)15-26-20-9-11-28(12-10-20)14-18-3-5-19(25)6-4-18;6-5(7)4-2-1-3-8-4/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29);1-3H,(H,6,7)/t24-;/m0./s1.

What are the key properties of N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid?

N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid has a molecular weight of 574.07 g/mol, XLogP of 4.37, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid is sourced from PubChem (CID 15940252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).