N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide

C26H32N4O3 — CID 57002110

IUPACN-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1cc(C(C)(C)CCCCC)cc(C(=O)n2nc3ccccc3n2)c1O
InChIInChI=1S/C26H32N4O3/c1-6-7-10-13-26(4,5)19-14-18(16-27-24(32)17(2)3)23(31)20(15-19)25(33)30-28-21-11-8-9-12-22(21)29-30/h8-9,11-12,14-15,31H,2,6-7,10,13,16H2,1,3-5H3,(H,27,32)
InChIKeyLLMQGBGWWAUMDM-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.88
Rot. Bonds9

About N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide

N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide (PubChem CID 57002110) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide
PubChem CID57002110
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1cc(C(C)(C)CCCCC)cc(C(=O)n2nc3ccccc3n2)c1O
InChIInChI=1S/C26H32N4O3/c1-6-7-10-13-26(4,5)19-14-18(16-27-24(32)17(2)3)23(31)20(15-19)25(33)30-28-21-11-8-9-12-22(21)29-30/h8-9,11-12,14-15,31H,2,6-7,10,13,16H2,1,3-5H3,(H,27,32)
InChIKeyLLMQGBGWWAUMDM-UHFFFAOYSA-N
XLogP4.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pyrrolo(3,4-f)benzotriazole-5,7(2H,6H)-dione, 6-butyl-2-(2-hydroxy-3-(1-methyl-1-phenylethyl)-5-(1,1,3,3-tetramethylbutyl)phenyl)-
CID 59348917
N-{[3-(2H-Benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-2-methylprop-2-enamide
CID 13651385
2-[[3-(Benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 22280298
2-(1H-1,2,3-Benzotriazole-1-carbonyl)-6-methylphenol
CID 11572395
12-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-fluoro-23-hydroxy-8,12,17-triazatricyclo[18.3.1.1~2,6~]pentacosa-1(24),2(25),3,5,20,22-hexaene-7,16-dione
CID 172673645
(E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide
CID 10992624
3-[3-[3-(Benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium;methyl sulfate
CID 11657112
3-[3-[3-(Benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl-diethyl-methylazanium
CID 11657113
N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-octylphenyl]methyl]-2-methylprop-2-enamide
CID 13651386
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]-N-methylacetamide
CID 18720497
2-[1-[3-(Benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]isoindole-1,3-dione
CID 18957558
3-[3-[3-(Benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]propyl prop-2-enoate
CID 19000206

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide (CID 57002110) is N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1cc(C(C)(C)CCCCC)cc(C(=O)n2nc3ccccc3n2)c1O.
What is the InChIKey of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
The InChIKey is LLMQGBGWWAUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-6-7-10-13-26(4,5)19-14-18(16-27-24(32)17(2)3)23(31)20(15-19)25(33)30-28-21-11-8-9-12-22(21)29-30/h8-9,11-12,14-15,31H,2,6-7,10,13,16H2,1,3-5H3,(H,27,32).
What are the key properties of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide has a molecular weight of 448.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 57002110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).