(E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide

C23H20N4O2 — CID 10992624

IUPAC(E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccccc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H20N4O2/c1-16-13-18(15-24-22(28)12-11-17-7-3-2-4-8-17)23(29)21(14-16)27-25-19-9-5-6-10-20(19)26-27/h2-14,29H,15H2,1H3,(H,24,28)/b12-11+
InChIKeyFWOZVBXWETWDGS-VAWYXSNFSA-N
MW384.44 g/mol
LogP3.76
Rot. Bonds5

About (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide

(E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 10992624) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide
PubChem CID10992624
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name(E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide
SMILESCc1cc(CNC(=O)/C=C/c2ccccc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H20N4O2/c1-16-13-18(15-24-22(28)12-11-17-7-3-2-4-8-17)23(29)21(14-16)27-25-19-9-5-6-10-20(19)26-27/h2-14,29H,15H2,1H3,(H,24,28)/b12-11+
InChIKeyFWOZVBXWETWDGS-VAWYXSNFSA-N
XLogP3.76
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide (CID 10992624) is (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide is Cc1cc(CNC(=O)/C=C/c2ccccc2)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide?
The InChIKey is FWOZVBXWETWDGS-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-16-13-18(15-24-22(28)12-11-17-7-3-2-4-8-17)23(29)21(14-16)27-25-19-9-5-6-10-20(19)26-27/h2-14,29H,15H2,1H3,(H,24,28)/b12-11+.
What are the key properties of (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 384.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 10992624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).