ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate

C22H27N5O4 — CID 19746744

IUPACethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
SMILESCCOC(=O)NNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H27N5O4/c1-5-31-21(30)24-23-19(28)11-10-14-12-15(22(2,3)4)20(29)18(13-14)27-25-16-8-6-7-9-17(16)26-27/h6-9,12-13,29H,5,10-11H2,1-4H3,(H,23,28)(H,24,30)
InChIKeyUXNQHYVKIFDZDD-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.13
Rot. Bonds5

About ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate

ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate (PubChem CID 19746744) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
PubChem CID19746744
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nameethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
SMILESCCOC(=O)NNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H27N5O4/c1-5-31-21(30)24-23-19(28)11-10-14-12-15(22(2,3)4)20(29)18(13-14)27-25-16-8-6-7-9-17(16)26-27/h6-9,12-13,29H,5,10-11H2,1-4H3,(H,23,28)(H,24,30)
InChIKeyUXNQHYVKIFDZDD-UHFFFAOYSA-N
XLogP3.13
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
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
1-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-5,6-dimethylheptan-3-one
CID 142257072
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-octadecyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 19022013
[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
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-[1-(2-hydroxyethoxy)butan-2-yl]propanamide
CID 58604139
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate;bis(trifluoroborane);difluoride
CID 159205793

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate?
The IUPAC name of ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate (CID 19746744) is ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate.
What is the SMILES notation for ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate?
The canonical SMILES for ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate is CCOC(=O)NNC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate?
The InChIKey is UXNQHYVKIFDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-5-31-21(30)24-23-19(28)11-10-14-12-15(22(2,3)4)20(29)18(13-14)27-25-16-8-6-7-9-17(16)26-27/h6-9,12-13,29H,5,10-11H2,1-4H3,(H,23,28)(H,24,30).
What are the key properties of ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate?
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate has a molecular weight of 425.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate is sourced from PubChem (CID 19746744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).