3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde

C23H26N2O4 — CID 143732297

IUPAC3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
SMILESCN(CCCOc1cccc(C=O)c1)CCc1cnc(C(O)c2ccccc2)o1
InChIInChI=1S/C23H26N2O4/c1-25(12-6-14-28-20-10-5-7-18(15-20)17-26)13-11-21-16-24-23(29-21)22(27)19-8-3-2-4-9-19/h2-5,7-10,15-17,22,27H,6,11-14H2,1H3
InChIKeyDLCWGWYBAUJGEW-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.51
Rot. Bonds11

About 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde

3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde (PubChem CID 143732297) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde.

Molecular Properties

Compound Name3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
PubChem CID143732297
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
SMILESCN(CCCOc1cccc(C=O)c1)CCc1cnc(C(O)c2ccccc2)o1
InChIInChI=1S/C23H26N2O4/c1-25(12-6-14-28-20-10-5-7-18(15-20)17-26)13-11-21-16-24-23(29-21)22(27)19-8-3-2-4-9-19/h2-5,7-10,15-17,22,27H,6,11-14H2,1H3
InChIKeyDLCWGWYBAUJGEW-UHFFFAOYSA-N
XLogP3.51
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
CID 87721226
[5-[2-[2-aminoethyl(methyl)amino]ethyl]-1,3-oxazol-2-yl]-phenylmethanol;cyclohexane
CID 143732281
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059
4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde
CID 87720668
3-butoxybenzaldehyde;ethane
CID 91380350
1-[3-[3-(dimethylamino)propoxy]phenyl]ethanol
CID 112508038
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
The IUPAC name of 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde (CID 143732297) is 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde.
What is the SMILES notation for 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
The canonical SMILES for 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde is CN(CCCOc1cccc(C=O)c1)CCc1cnc(C(O)c2ccccc2)o1.
What is the InChIKey of 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
The InChIKey is DLCWGWYBAUJGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-25(12-6-14-28-20-10-5-7-18(15-20)17-26)13-11-21-16-24-23(29-21)22(27)19-8-3-2-4-9-19/h2-5,7-10,15-17,22,27H,6,11-14H2,1H3.
What are the key properties of 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde has a molecular weight of 394.47 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde is sourced from PubChem (CID 143732297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).