N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide

C22H28N6O3 — CID 19021241

IUPACN-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide
SMILESCNNC(=O)CC(=O)N(C)Cc1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C22H28N6O3/c1-22(2,3)15-10-14(13-27(5)20(30)12-19(29)24-23-4)21(31)18(11-15)28-25-16-8-6-7-9-17(16)26-28/h6-11,23,31H,12-13H2,1-5H3,(H,24,29)
InChIKeyDVOIVXWEWMOWMP-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.02
Rot. Bonds6

About N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide

N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide (PubChem CID 19021241) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide
PubChem CID19021241
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide
SMILESCNNC(=O)CC(=O)N(C)Cc1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C22H28N6O3/c1-22(2,3)15-10-14(13-27(5)20(30)12-19(29)24-23-4)21(31)18(11-15)28-25-16-8-6-7-9-17(16)26-28/h6-11,23,31H,12-13H2,1-5H3,(H,24,29)
InChIKeyDVOIVXWEWMOWMP-UHFFFAOYSA-N
XLogP2.02
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide?
The IUPAC name of N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide (CID 19021241) is N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide.
What is the SMILES notation for N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide?
The canonical SMILES for N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide is CNNC(=O)CC(=O)N(C)Cc1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide?
The InChIKey is DVOIVXWEWMOWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-22(2,3)15-10-14(13-27(5)20(30)12-19(29)24-23-4)21(31)18(11-15)28-25-16-8-6-7-9-17(16)26-28/h6-11,23,31H,12-13H2,1-5H3,(H,24,29).
What are the key properties of N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide?
N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide has a molecular weight of 424.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-N-methyl-3-(2-methylhydrazinyl)-3-oxopropanamide is sourced from PubChem (CID 19021241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).