3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide

C22H28N4O3 — CID 19871392

IUPAC3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NCCCO)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C22H28N4O3/c1-22(2,3)16-13-15(9-10-20(28)23-11-6-12-27)14-19(21(16)29)26-24-17-7-4-5-8-18(17)25-26/h4-5,7-8,13-14,27,29H,6,9-12H2,1-3H3,(H,23,28)
InChIKeyGGGMSRPHNVRXPA-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.85
Rot. Bonds7

About 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide

3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide (PubChem CID 19871392) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
PubChem CID19871392
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NCCCO)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C22H28N4O3/c1-22(2,3)16-13-15(9-10-20(28)23-11-6-12-27)14-19(21(16)29)26-24-17-7-4-5-8-18(17)25-26/h4-5,7-8,13-14,27,29H,6,9-12H2,1-3H3,(H,23,28)
InChIKeyGGGMSRPHNVRXPA-UHFFFAOYSA-N
XLogP2.85
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199521
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 19022013
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-[3-(diethylamino)propyl]propanamide;bis(3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium);3-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-octylazanium;4-methylbenzenesulfonate;bromide;iodide
CID 159617647
[3-(2,3-dihydroxy-2-methylpropoxy)-1-hydroxy-3-methylbutan-2-yl] 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 146606115

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide (CID 19871392) is 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide is CC(C)(C)c1cc(CCC(=O)NCCCO)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide?
The InChIKey is GGGMSRPHNVRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)16-13-15(9-10-20(28)23-11-6-12-27)14-19(21(16)29)26-24-17-7-4-5-8-18(17)25-26/h4-5,7-8,13-14,27,29H,6,9-12H2,1-3H3,(H,23,28).
What are the key properties of 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide?
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide has a molecular weight of 396.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 19871392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).