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

C35H53N7O4 — CID 19022043

IUPACN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)C(=O)N(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C35H53N7O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-36-35(46)38-37-33(44)34(45)41(3)30-25-27(2)26-31(32(30)43)42-39-28-22-19-20-23-29(28)40-42/h19-20,22-23,25-26,43H,4-18,21,24H2,1-3H3,(H,37,44)(H2,36,38,46)
InChIKeyPXDSECVWEZADPU-UHFFFAOYSA-N
MW635.85 g/mol
LogP6.99
Rot. Bonds19

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

N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide (PubChem CID 19022043) has the molecular formula C35H53N7O4 and a molecular weight of 635.85 g/mol. Its IUPAC name is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide
PubChem CID19022043
Molecular FormulaC35H53N7O4
Molecular Weight635.85 g/mol
Exact Mass635.42
IUPAC NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)C(=O)N(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C35H53N7O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-36-35(46)38-37-33(44)34(45)41(3)30-25-27(2)26-31(32(30)43)42-39-28-22-19-20-23-29(28)40-42/h19-20,22-23,25-26,43H,4-18,21,24H2,1-3H3,(H,37,44)(H2,36,38,46)
InChIKeyPXDSECVWEZADPU-UHFFFAOYSA-N
XLogP6.99
TPSA141.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 56.99
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]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide?
The IUPAC name of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide (CID 19022043) is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide.
What is the SMILES notation for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide?
The canonical SMILES for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide is CCCCCCCCCCCCCCCCCCNC(=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]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide?
The InChIKey is PXDSECVWEZADPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N7O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-36-35(46)38-37-33(44)34(45)41(3)30-25-27(2)26-31(32(30)43)42-39-28-22-19-20-23-29(28)40-42/h19-20,22-23,25-26,43H,4-18,21,24H2,1-3H3,(H,37,44)(H2,36,38,46).
What are the key properties of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide?
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide has a molecular weight of 635.85 g/mol, XLogP of 6.99, 19 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]-N-methyl-2-[2-(octadecylcarbamoyl)hydrazinyl]-2-oxoacetamide is sourced from PubChem (CID 19022043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).