2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde

C18H20N2O2 — CID 143556835

IUPAC2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde
SMILESCCN(CC)c1ccc(C2Nc3cc(C=O)ccc3O2)cc1
InChIInChI=1S/C18H20N2O2/c1-3-20(4-2)15-8-6-14(7-9-15)18-19-16-11-13(12-21)5-10-17(16)22-18/h5-12,18-19H,3-4H2,1-2H3
InChIKeyAQXYXIAZWAKWKZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.85
Rot. Bonds5

About 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde

2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde (PubChem CID 143556835) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde
PubChem CID143556835
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde
SMILESCCN(CC)c1ccc(C2Nc3cc(C=O)ccc3O2)cc1
InChIInChI=1S/C18H20N2O2/c1-3-20(4-2)15-8-6-14(7-9-15)18-19-16-11-13(12-21)5-10-17(16)22-18/h5-12,18-19H,3-4H2,1-2H3
InChIKeyAQXYXIAZWAKWKZ-UHFFFAOYSA-N
XLogP3.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
CID 172832620
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-(dibutylamino)benzaldehyde
CID 605391
(2S)-5-chloro-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
CID 6929817
N,N-diethyl-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6404762
4-(N-ethyl-4-formylanilino)butanoic acid
CID 22561269
4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
CID 158727090
4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
CID 6406095
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
4-[2-(2-aminoethoxy)ethyl-ethylamino]benzaldehyde
CID 154967536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde (CID 143556835) is 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde is CCN(CC)c1ccc(C2Nc3cc(C=O)ccc3O2)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is AQXYXIAZWAKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-20(4-2)15-8-6-14(7-9-15)18-19-16-11-13(12-21)5-10-17(16)22-18/h5-12,18-19H,3-4H2,1-2H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde?
2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 296.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-2,3-dihydro-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 143556835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).