3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide

C23H39NO2 — CID 19991674

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H39NO2/c1-8-9-10-11-14-24-20(25)13-12-17-15-18(22(2,3)4)21(26)19(16-17)23(5,6)7/h15-16,26H,8-14H2,1-7H3,(H,24,25)
InChIKeySYMPSRSAQXTTBU-UHFFFAOYSA-N
MW361.57 g/mol
LogP5.62
Rot. Bonds8

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide (PubChem CID 19991674) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
PubChem CID19991674
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
SMILESCCCCCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H39NO2/c1-8-9-10-11-14-24-20(25)13-12-17-15-18(22(2,3)4)21(26)19(16-17)23(5,6)7/h15-16,26H,8-14H2,1-7H3,(H,24,25)
InChIKeySYMPSRSAQXTTBU-UHFFFAOYSA-N
XLogP5.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199521
N-[2-(2-aminoethylamino)ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 172793531
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(3-trimethoxysilylpropyl)propanamide;methane;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 161068095
N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-ethoxyethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 164990017
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
N-[2-[3-tert-butyl-4-hydroxy-5-(3-methylbutan-2-yl)phenyl]ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 134444273
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
CID 169433654
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide (CID 19991674) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide is CCCCCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide?
The InChIKey is SYMPSRSAQXTTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-8-9-10-11-14-24-20(25)13-12-17-15-18(22(2,3)4)21(26)19(16-17)23(5,6)7/h15-16,26H,8-14H2,1-7H3,(H,24,25).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide has a molecular weight of 361.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide is sourced from PubChem (CID 19991674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).