N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide

C24H27ClN2O3 — CID 7540132

About N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide

N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 7540132) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
• PubChem CID: 7540132
• Molecular Formula: C24H27ClN2O3
• Molecular Weight: 426.94 g/mol
• Exact Mass: 426.17
• IUPAC Name: N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1oc2ccc(O)c(CN3CCC[C@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C24H27ClN2O3/c1-14-6-5-11-27(12-14)13-17-20(28)9-10-21-23(17)22(16(3)30-21)24(29)26-19-8-4-7-18(25)15(19)2/h4,7-10,14,28H,5-6,11-13H2,1-3H3,(H,26,29)/t14-/m0/s1
• InChIKey: KOVODEPKOKLRNT-AWEZNQCLSA-N
• XLogP: 5.89
• TPSA: 65.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.94
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide (CID 7540132) is N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide is Cc1oc2ccc(O)c(CN3CCC[C@H](C)C3)c2c1C(=O)Nc1cccc(Cl)c1C.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?

The InChIKey is KOVODEPKOKLRNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-14-6-5-11-27(12-14)13-17-20(28)9-10-21-23(17)22(16(3)30-21)24(29)26-19-8-4-7-18(25)15(19)2/h4,7-10,14,28H,5-6,11-13H2,1-3H3,(H,26,29)/t14-/m0/s1.

What are the key properties of N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide?

N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 426.94 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7540132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).