2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide

C27H35ClN2O4 — CID 58948295

About 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide

2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide (PubChem CID 58948295) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide
• PubChem CID: 58948295
• Molecular Formula: C27H35ClN2O4
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.23
• IUPAC Name: 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide
• SMILES: CC(C)(CO)CNC(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12
• InChI: InChI=1S/C27H35ClN2O4/c1-26(2,18-31)17-29-25(33)21(13-20-14-22(32)7-8-24(20)28)15-30-11-9-27(10-12-30)23-6-4-3-5-19(23)16-34-27/h3-8,14,21,31-32H,9-13,15-18H2,1-2H3,(H,29,33)
• InChIKey: NADQKMOJAXFRJC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide?

The IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide (CID 58948295) is 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide.

What is the SMILES notation for 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide?

The canonical SMILES for 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide is CC(C)(CO)CNC(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12.

What is the InChIKey of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide?

The InChIKey is NADQKMOJAXFRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O4/c1-26(2,18-31)17-29-25(33)21(13-20-14-22(32)7-8-24(20)28)15-30-11-9-27(10-12-30)23-6-4-3-5-19(23)16-34-27/h3-8,14,21,31-32H,9-13,15-18H2,1-2H3,(H,29,33).

What are the key properties of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide?

2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide has a molecular weight of 487.04 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide is sourced from PubChem (CID 58948295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).