N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide

C26H34N4O2 — CID 102001722

IUPACN-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide
SMILESC=C(C)C(=O)N(C)Cc1cc(C(C)(C)CCCCC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C26H34N4O2/c1-7-8-11-14-26(4,5)20-15-19(17-29(6)25(32)18(2)3)24(31)23(16-20)30-27-21-12-9-10-13-22(21)28-30/h9-10,12-13,15-16,31H,2,7-8,11,14,17H2,1,3-6H3
InChIKeyDQUDQICYCLXKRJ-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.52
Rot. Bonds9

About N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide

N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide (PubChem CID 102001722) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide.

Molecular Properties

Compound NameN-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide
PubChem CID102001722
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide
SMILESC=C(C)C(=O)N(C)Cc1cc(C(C)(C)CCCCC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C26H34N4O2/c1-7-8-11-14-26(4,5)20-15-19(17-29(6)25(32)18(2)3)24(31)23(16-20)30-27-21-12-9-10-13-22(21)28-30/h9-10,12-13,15-16,31H,2,7-8,11,14,17H2,1,3-6H3
InChIKeyDQUDQICYCLXKRJ-UHFFFAOYSA-N
XLogP5.52
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 22507652
N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide
CID 57002110
2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)-6-pentylphenyl]benzenesulfonic acid
CID 87935163
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
3-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-methylbutan-2-one
CID 155928241
2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
CID 70134658
2-[2-(benzotriazol-2-yl)-4-(2-methylheptan-2-yl)phenyl]benzenesulfonic acid
CID 19371834
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide?
The IUPAC name of N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide (CID 102001722) is N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide.
What is the SMILES notation for N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide?
The canonical SMILES for N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide is C=C(C)C(=O)N(C)Cc1cc(C(C)(C)CCCCC)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide?
The InChIKey is DQUDQICYCLXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-7-8-11-14-26(4,5)20-15-19(17-29(6)25(32)18(2)3)24(31)23(16-20)30-27-21-12-9-10-13-22(21)28-30/h9-10,12-13,15-16,31H,2,7-8,11,14,17H2,1,3-6H3.
What are the key properties of N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide?
N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide has a molecular weight of 434.58 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-N,2-dimethylprop-2-enamide is sourced from PubChem (CID 102001722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).