ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate

C21H20N2O3 — CID 86183881

IUPACethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccno2)cc1)/N=C/c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-25-21(24)19(22-15-17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)20-12-13-23-26-20/h3-13,15,19H,2,14H2,1H3/b22-15+
InChIKeyGXAQTKDQXVVTDQ-PXLXIMEGSA-N
MW348.40 g/mol
LogP3.93
Rot. Bonds7

About ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate

ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate (PubChem CID 86183881) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
PubChem CID86183881
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccno2)cc1)/N=C/c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-2-25-21(24)19(22-15-17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)20-12-13-23-26-20/h3-13,15,19H,2,14H2,1H3/b22-15+
InChIKeyGXAQTKDQXVVTDQ-PXLXIMEGSA-N
XLogP3.93
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
CID 89206052
ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
CID 70068051
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
ethane;fluoro 2-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)propanoate
CID 143230724
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
diethyl (E)-2-(benzylideneamino)non-4-enedioate
CID 20563695
ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate
CID 10791234
methyl 2-(benzylideneamino)hexanoate
CID 23074255
propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
CID 101036818
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The IUPAC name of ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate (CID 86183881) is ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The canonical SMILES for ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate is CCOC(=O)C(Cc1ccc(-c2ccno2)cc1)/N=C/c1ccccc1.
What is the InChIKey of ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The InChIKey is GXAQTKDQXVVTDQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-25-21(24)19(22-15-17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)20-12-13-23-26-20/h3-13,15,19H,2,14H2,1H3/b22-15+.
What are the key properties of ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate has a molecular weight of 348.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylideneamino)-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 86183881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).