2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate

C20H34N2O4 — CID 139775524

IUPAC2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate
SMILESCC(=O)[O-].Cc1cc(CCC(=O)NCC[NH+](C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H30N2O2.C2H4O2/c1-13-11-14(12-15(17(13)22)18(2,3)4)7-8-16(21)19-9-10-20(5)6;1-2(3)4/h11-12,22H,7-10H2,1-6H3,(H,19,21);1H3,(H,3,4)
InChIKeyPNDBQLCTVDJBQI-UHFFFAOYSA-N
MW366.50 g/mol
LogP-0.05
Rot. Bonds6

About 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate

2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate (PubChem CID 139775524) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate.

Molecular Properties

Compound Name2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate
PubChem CID139775524
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate
SMILESCC(=O)[O-].Cc1cc(CCC(=O)NCC[NH+](C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H30N2O2.C2H4O2/c1-13-11-14(12-15(17(13)22)18(2,3)4)7-8-16(21)19-9-10-20(5)6;1-2(3)4/h11-12,22H,7-10H2,1-6H3,(H,19,21);1H3,(H,3,4)
InChIKeyPNDBQLCTVDJBQI-UHFFFAOYSA-N
XLogP-0.05
TPSA93.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
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-hexylpropanamide
CID 19991674
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)propanoate
CID 3810668
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
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
N-[2-[3-tert-butyl-4-hydroxy-5-(3-methylbutan-2-yl)phenyl]ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 134444273
N'-acetyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 741717
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
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-methylphenyl]-2-methylphenyl]propanamide
CID 59265267

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate?
The IUPAC name of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate (CID 139775524) is 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate.
What is the SMILES notation for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate?
The canonical SMILES for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate is CC(=O)[O-].Cc1cc(CCC(=O)NCC[NH+](C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate?
The InChIKey is PNDBQLCTVDJBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.C2H4O2/c1-13-11-14(12-15(17(13)22)18(2,3)4)7-8-16(21)19-9-10-20(5)6;1-2(3)4/h11-12,22H,7-10H2,1-6H3,(H,19,21);1H3,(H,3,4).
What are the key properties of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate?
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate has a molecular weight of 366.50 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoylamino]ethyl-dimethylazanium acetate is sourced from PubChem (CID 139775524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).