2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide

About 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide

2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide (PubChem CID 69088786) has the molecular formula C33H44Cl2N2O4Si and a molecular weight of 631.72 g/mol. Its IUPAC name is 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name	2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide
PubChem CID	69088786
Molecular Formula	C33H44Cl2N2O4Si
Molecular Weight	631.72 g/mol
Exact Mass	630.24
IUPAC Name	2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide
SMILES	CC(Cc1cccc(CC(=O)NCc2c(Cl)cccc2Cl)c1)NCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c(CO)c1
InChI	InChI=1S/C33H44Cl2N2O4Si/c1-22(36-20-31(41-42(5,6)33(2,3)4)25-13-14-30(39)26(18-25)21-38)15-23-9-7-10-24(16-23)17-32(40)37-19-27-28(34)11-8-12-29(27)35/h7-14,16,18,22,31,36,38-39H,15,17,19-21H2,1-6H3,(H,37,40)
InChIKey	AAUJVNVHENUSCL-UHFFFAOYSA-N
XLogP	7.33
TPSA	90.82 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide?

The IUPAC name of 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide (CID 69088786) is 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide is CC(Cc1cccc(CC(=O)NCc2c(Cl)cccc2Cl)c1)NCC(O[Si](C)(C)C(C)(C)C)c1ccc(O)c(CO)c1.

What is the InChIKey of 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide?

The InChIKey is AAUJVNVHENUSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Cl2N2O4Si/c1-22(36-20-31(41-42(5,6)33(2,3)4)25-13-14-30(39)26(18-25)21-38)15-23-9-7-10-24(16-23)17-32(40)37-19-27-28(34)11-8-12-29(27)35/h7-14,16,18,22,31,36,38-39H,15,17,19-21H2,1-6H3,(H,37,40).

What are the key properties of 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide?

2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide has a molecular weight of 631.72 g/mol, XLogP of 7.33, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2,6-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 69088786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).