2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide

C27H34Cl2N2O4Si — CID 86269886

IUPAC2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide
SMILESC[Si](C)(C)C#Cc1cc(OCC(O)NC2CCC(NC(=O)COc3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C27H34Cl2N2O4Si/c1-36(2,3)15-14-19-16-24(12-13-25(19)29)35-18-27(33)31-22-8-6-21(7-9-22)30-26(32)17-34-23-10-4-20(28)5-11-23/h4-5,10-13,16,21-22,27,31,33H,6-9,17-18H2,1-3H3,(H,30,32)
InChIKeySAMFQMMLOIYOEK-UHFFFAOYSA-N
MW549.57 g/mol
LogP5.02
Rot. Bonds9

About 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide

2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide (PubChem CID 86269886) has the molecular formula C27H34Cl2N2O4Si and a molecular weight of 549.57 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide
PubChem CID86269886
Molecular FormulaC27H34Cl2N2O4Si
Molecular Weight549.57 g/mol
Exact Mass548.17
IUPAC Name2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide
SMILESC[Si](C)(C)C#Cc1cc(OCC(O)NC2CCC(NC(=O)COc3ccc(Cl)cc3)CC2)ccc1Cl
InChIInChI=1S/C27H34Cl2N2O4Si/c1-36(2,3)15-14-19-16-24(12-13-25(19)29)35-18-27(33)31-22-8-6-21(7-9-22)30-26(32)17-34-23-10-4-20(28)5-11-23/h4-5,10-13,16,21-22,27,31,33H,6-9,17-18H2,1-3H3,(H,30,32)
InChIKeySAMFQMMLOIYOEK-UHFFFAOYSA-N
XLogP5.02
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
2-(4-chloro-3-ethynylphenoxy)-N-[4-[3-(4-methylphenoxy)-2-oxopropyl]cyclohexyl]acetamide;2-(4-chloro-3-iodophenoxy)-N-[4-[3-(4-methylphenoxy)-2-oxopropyl]cyclohexyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[4-[3-(3,4-dimethylphenoxy)-2-oxopropyl]cyclohexyl]acetamide;N-[4-[3-(3-chloro-4-methylphenoxy)-2-oxopropyl]cyclohexyl]-2-(3,4-dichlorophenoxy)acetamide;2-(4-chlorophenoxy)-N-[4-[3-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-2-oxopropyl]cyclohexyl]acetamide;2-(4-ethynylphenoxy)-N-[4-[3-(4-methylphenoxy)-2-oxopropyl]cyclohexyl]acetamide;2-(4-iodophenoxy)-N-[4-[3-(4-methylphenoxy)-2-oxopropyl]cyclohexyl]acetamide
CID 162095420
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-ethynylphenoxy)acetamide
CID 90446748
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 46596758
N-[4-[2-oxo-3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]cyclohexyl]-2-[4-(2-trimethylsilylethynyl)phenoxy]acetamide
CID 153167840
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
2-(4-chlorophenoxy)-N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]acetamide
CID 108554297
2-(3,4-dichlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386912
2-(4-chlorophenoxy)-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 32542579
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenoxy)acetamide;hydrochloride
CID 119476502

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide (CID 86269886) is 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide is C[Si](C)(C)C#Cc1cc(OCC(O)NC2CCC(NC(=O)COc3ccc(Cl)cc3)CC2)ccc1Cl.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide?
The InChIKey is SAMFQMMLOIYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O4Si/c1-36(2,3)15-14-19-16-24(12-13-25(19)29)35-18-27(33)31-22-8-6-21(7-9-22)30-26(32)17-34-23-10-4-20(28)5-11-23/h4-5,10-13,16,21-22,27,31,33H,6-9,17-18H2,1-3H3,(H,30,32).
What are the key properties of 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide?
2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide has a molecular weight of 549.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[4-[[2-[4-chloro-3-(2-trimethylsilylethynyl)phenoxy]-1-hydroxyethyl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 86269886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).