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

C31H38ClN3O6 — CID 15940251

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

benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide (PubChem CID 15940251) has the molecular formula C31H38ClN3O6 and a molecular weight of 584.11 g/mol. Its IUPAC name is benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide.

Molecular Properties

• Compound Name: benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide
• PubChem CID: 15940251
• Molecular Formula: C31H38ClN3O6
• Molecular Weight: 584.11 g/mol
• Exact Mass: 583.24
• IUPAC Name: benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)c1ccccc1
• InChI: InChI=1S/C24H32ClN3O4.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29);1-5H,(H,8,9)/t24-;/m0./s1
• InChIKey: LCTMAHFRKVWVOS-JIDHJSLPSA-N
• XLogP: 4.77
• TPSA: 131.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide (CID 15940251) is benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide.

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

The canonical SMILES for benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide is CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)c1ccccc1.

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

The InChIKey is LCTMAHFRKVWVOS-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H32ClN3O4.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29);1-5H,(H,8,9)/t24-;/m0./s1.

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

benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide has a molecular weight of 584.11 g/mol, XLogP of 4.77, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide is sourced from PubChem (CID 15940251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).