N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide

C45H58N2O2 — CID 176828216

IUPACN-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide
SMILESCCCCCCCCC1C(CCCCCCCC(=O)NCCc2ccc(O)cc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H58N2O2/c1-2-3-4-5-7-19-28-42-43(29-20-8-6-9-21-30-44(49)46-36-35-37-31-33-41(48)34-32-37)47(42)45(38-22-13-10-14-23-38,39-24-15-11-16-25-39)40-26-17-12-18-27-40/h10-18,22-27,31-34,42-43,48H,2-9,19-21,28-30,35-36H2,1H3,(H,46,49)
InChIKeyKCXDSWFMMSGYNE-UHFFFAOYSA-N
MW658.97 g/mol
LogP10.58
Rot. Bonds22

About N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide

N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide (PubChem CID 176828216) has the molecular formula C45H58N2O2 and a molecular weight of 658.97 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide
PubChem CID176828216
Molecular FormulaC45H58N2O2
Molecular Weight658.97 g/mol
Exact Mass658.45
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide
SMILESCCCCCCCCC1C(CCCCCCCC(=O)NCCc2ccc(O)cc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H58N2O2/c1-2-3-4-5-7-19-28-42-43(29-20-8-6-9-21-30-44(49)46-36-35-37-31-33-41(48)34-32-37)47(42)45(38-22-13-10-14-23-38,39-24-15-11-16-25-39)40-26-17-12-18-27-40/h10-18,22-27,31-34,42-43,48H,2-9,19-21,28-30,35-36H2,1H3,(H,46,49)
InChIKeyKCXDSWFMMSGYNE-UHFFFAOYSA-N
XLogP10.58
TPSA52.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165
4-(2-heptylcyclopropyl)-N-(2-phenylethyl)butanamide
CID 123659272
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
N-(4-phenylbutyl)hexanamide
CID 4985988
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
N-(2-pyridin-4-ylethyl)tetradecanamide
CID 101347310
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide (CID 176828216) is N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide is CCCCCCCCC1C(CCCCCCCC(=O)NCCc2ccc(O)cc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide?
The InChIKey is KCXDSWFMMSGYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N2O2/c1-2-3-4-5-7-19-28-42-43(29-20-8-6-9-21-30-44(49)46-36-35-37-31-33-41(48)34-32-37)47(42)45(38-22-13-10-14-23-38,39-24-15-11-16-25-39)40-26-17-12-18-27-40/h10-18,22-27,31-34,42-43,48H,2-9,19-21,28-30,35-36H2,1H3,(H,46,49).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide?
N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide has a molecular weight of 658.97 g/mol, XLogP of 10.58, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-8-(3-octyl-1-tritylaziridin-2-yl)octanamide is sourced from PubChem (CID 176828216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).