2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C33H42ClN3O11 — CID 69265019

About 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69265019) has the molecular formula C33H42ClN3O11 and a molecular weight of 692.16 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 69265019
• Molecular Formula: C33H42ClN3O11
• Molecular Weight: 692.16 g/mol
• Exact Mass: 691.25
• IUPAC Name: 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(C)C(=O)CN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C27H34ClN3O4.C6H8O7/c1-29(2)25(33)17-30(3)26(34)21(14-20-15-22(32)8-9-24(20)28)16-31-12-10-27(11-13-31)23-7-5-4-6-19(23)18-35-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,15,21,32H,10-14,16-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: UVWNQKKVWZEFBM-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 205.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.16
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69265019) is 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C(=O)CN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is UVWNQKKVWZEFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4.C6H8O7/c1-29(2)25(33)17-30(3)26(34)21(14-20-15-22(32)8-9-24(20)28)16-31-12-10-27(11-13-31)23-7-5-4-6-19(23)18-35-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,15,21,32H,10-14,16-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 692.16 g/mol, XLogP of 2.02, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-5-hydroxyphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69265019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).