4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde

C22H20N4O2 — CID 154932011

IUPAC4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
SMILESCc1cc(CN(C)c2ccc(C=O)cc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H20N4O2/c1-15-11-17(13-25(2)18-9-7-16(14-27)8-10-18)22(28)21(12-15)26-23-19-5-3-4-6-20(19)24-26/h3-12,14,28H,13H2,1-2H3
InChIKeyMWRXRARJYUPRSY-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.88
Rot. Bonds5

About 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde

4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde (PubChem CID 154932011) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
PubChem CID154932011
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
SMILESCc1cc(CN(C)c2ccc(C=O)cc2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C22H20N4O2/c1-15-11-17(13-25(2)18-9-7-16(14-27)8-10-18)22(28)21(12-15)26-23-19-5-3-4-6-20(19)24-26/h3-12,14,28H,13H2,1-2H3
InChIKeyMWRXRARJYUPRSY-UHFFFAOYSA-N
XLogP3.88
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde?
The IUPAC name of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde (CID 154932011) is 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde.
What is the SMILES notation for 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde?
The canonical SMILES for 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde is Cc1cc(CN(C)c2ccc(C=O)cc2)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde?
The InChIKey is MWRXRARJYUPRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15-11-17(13-25(2)18-9-7-16(14-27)8-10-18)22(28)21(12-15)26-23-19-5-3-4-6-20(19)24-26/h3-12,14,28H,13H2,1-2H3.
What are the key properties of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde?
4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde has a molecular weight of 372.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde is sourced from PubChem (CID 154932011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).