N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide

C17H16N4O2 — CID 66661074

IUPACN-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1cccc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C17H16N4O2/c1-11(2)17(23)18-10-12-6-5-9-15(16(12)22)21-19-13-7-3-4-8-14(13)20-21/h3-9,22H,1,10H2,2H3,(H,18,23)
InChIKeyXXTQQANIVBJGAN-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.32
Rot. Bonds4

About N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide

N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide (PubChem CID 66661074) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide
PubChem CID66661074
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1cccc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C17H16N4O2/c1-11(2)17(23)18-10-12-6-5-9-15(16(12)22)21-19-13-7-3-4-8-14(13)20-21/h3-9,22H,1,10H2,2H3,(H,18,23)
InChIKeyXXTQQANIVBJGAN-UHFFFAOYSA-N
XLogP2.32
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide
CID 57002110
2-[2-(5-chlorobenzotriazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 174466915
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
CID 71581988
[3-(benzotriazol-2-yl)-2-prop-2-enylphenyl] 2-methylprop-2-enoate
CID 70497493
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609
2-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 142012577
methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
CID 162770528
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114331313
[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
CID 145007464

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide (CID 66661074) is N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1cccc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide?
The InChIKey is XXTQQANIVBJGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11(2)17(23)18-10-12-6-5-9-15(16(12)22)21-19-13-7-3-4-8-14(13)20-21/h3-9,22H,1,10H2,2H3,(H,18,23).
What are the key properties of N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide?
N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 66661074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).