N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide

C21H25N7O4 — CID 19022053

IUPACN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide
SMILESCCCCNC(=O)NNC(=O)C(=O)N(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N7O4/c1-4-5-10-22-21(32)24-23-19(30)20(31)27(3)16-11-13(2)12-17(18(16)29)28-25-14-8-6-7-9-15(14)26-28/h6-9,11-12,29H,4-5,10H2,1-3H3,(H,23,30)(H2,22,24,32)
InChIKeyYZLHGLAQWOXUAU-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.53
Rot. Bonds5

About N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide

N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide (PubChem CID 19022053) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide
PubChem CID19022053
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide
SMILESCCCCNC(=O)NNC(=O)C(=O)N(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N7O4/c1-4-5-10-22-21(32)24-23-19(30)20(31)27(3)16-11-13(2)12-17(18(16)29)28-25-14-8-6-7-9-15(14)26-28/h6-9,11-12,29H,4-5,10H2,1-3H3,(H,23,30)(H2,22,24,32)
InChIKeyYZLHGLAQWOXUAU-UHFFFAOYSA-N
XLogP1.53
TPSA141.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide?
The IUPAC name of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide (CID 19022053) is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide is CCCCNC(=O)NNC(=O)C(=O)N(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide?
The InChIKey is YZLHGLAQWOXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-4-5-10-22-21(32)24-23-19(30)20(31)27(3)16-11-13(2)12-17(18(16)29)28-25-14-8-6-7-9-15(14)26-28/h6-9,11-12,29H,4-5,10H2,1-3H3,(H,23,30)(H2,22,24,32).
What are the key properties of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide?
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide has a molecular weight of 439.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-[2-(butylcarbamoyl)hydrazinyl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 19022053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).