3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide

C22H27ClN4O2 — CID 23567676

IUPAC3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
SMILESCCCNC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H27ClN4O2/c1-5-10-24-20(28)9-6-14-11-16(22(2,3)4)21(29)19(12-14)27-25-17-8-7-15(23)13-18(17)26-27/h7-8,11-13,29H,5-6,9-10H2,1-4H3,(H,24,28)
InChIKeyOEHDUSYDFWGPEQ-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.54
Rot. Bonds6

About 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide (PubChem CID 23567676) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
PubChem CID23567676
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
SMILESCCCNC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H27ClN4O2/c1-5-10-24-20(28)9-6-14-11-16(22(2,3)4)21(29)19(12-14)27-25-17-8-7-15(23)13-18(17)26-27/h7-8,11-13,29H,5-6,9-10H2,1-4H3,(H,24,28)
InChIKeyOEHDUSYDFWGPEQ-UHFFFAOYSA-N
XLogP4.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide
CID 58604139
4-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]butan-2-one;3-ethylheptane;nonane
CID 157381776
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
3-[4-[5-tert-butyl-3-(5-chlorobenzotriazol-2-yl)-2-hydroxyphenyl]phenyl]-N-(2-hydroxyethyl)propanamide
CID 137390704
(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 19871399
2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide
CID 139839139
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
2-ethylhexyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 134227279
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
CID 22644207
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
octyl 3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxybenzoate
CID 175154426

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide?
The IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide (CID 23567676) is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide.
What is the SMILES notation for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide?
The canonical SMILES for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide is CCCNC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide?
The InChIKey is OEHDUSYDFWGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-5-10-24-20(28)9-6-14-11-16(22(2,3)4)21(29)19(12-14)27-25-17-8-7-15(23)13-18(17)26-27/h7-8,11-13,29H,5-6,9-10H2,1-4H3,(H,24,28).
What are the key properties of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide?
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide has a molecular weight of 414.94 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide is sourced from PubChem (CID 23567676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).