3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal

C25H24N4O2 — CID 150552449

IUPAC3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal
SMILESCCN(Cc1cc(C)cc(-n2nc3ccccc3n2)c1O)c1ccc(C=CC=O)cc1
InChIInChI=1S/C25H24N4O2/c1-3-28(21-12-10-19(11-13-21)7-6-14-30)17-20-15-18(2)16-24(25(20)31)29-26-22-8-4-5-9-23(22)27-29/h4-16,31H,3,17H2,1-2H3
InChIKeyIIDWSDIXAMRYLT-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.67
Rot. Bonds7

About 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal

3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal (PubChem CID 150552449) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal
PubChem CID150552449
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal
SMILESCCN(Cc1cc(C)cc(-n2nc3ccccc3n2)c1O)c1ccc(C=CC=O)cc1
InChIInChI=1S/C25H24N4O2/c1-3-28(21-12-10-19(11-13-21)7-6-14-30)17-20-15-18(2)16-24(25(20)31)29-26-22-8-4-5-9-23(22)27-29/h4-16,31H,3,17H2,1-2H3
InChIKeyIIDWSDIXAMRYLT-UHFFFAOYSA-N
XLogP4.67
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal with MolForge

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

Launch Full Analysis

Related Compounds

4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]benzaldehyde
CID 154932011
1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
CID 139995346
5-[[6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]naphthalen-2-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
CID 154932006
7-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-methylamino]phenyl]-1,5-dioxocane-2,4-dione
CID 155783812
1-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-3,5,5-trimethylimidazolidine-2,4-dione
CID 23382335
3-O-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino] 1-O-methyl 2-methylbenzene-1,3-dicarboxylate
CID 166665038
2-(benzotriazol-2-yl)-6-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]methyl]-4-methylphenol
CID 21361938
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
CID 71581988
(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
CID 58898607
2-(5-chlorobenzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 67294335
2-(benzotriazol-2-yl)-6-hex-1-en-3-yl-4-methylphenol
CID 18388796
2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 123525545

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal?
The IUPAC name of 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal (CID 150552449) is 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal is CCN(Cc1cc(C)cc(-n2nc3ccccc3n2)c1O)c1ccc(C=CC=O)cc1.
What is the InChIKey of 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal?
The InChIKey is IIDWSDIXAMRYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-3-28(21-12-10-19(11-13-21)7-6-14-30)17-20-15-18(2)16-24(25(20)31)29-26-22-8-4-5-9-23(22)27-29/h4-16,31H,3,17H2,1-2H3.
What are the key properties of 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal?
3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal has a molecular weight of 412.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl-ethylamino]phenyl]prop-2-enal is sourced from PubChem (CID 150552449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).