ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate

C16H21NO3 — CID 23266691

IUPACethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate
SMILESC=C(C(CC)C(=O)OCC)N(C(C)=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-5-15(16(19)20-6-2)12(3)17(13(4)18)14-10-8-7-9-11-14/h7-11,15H,3,5-6H2,1-2,4H3
InChIKeyCTUKYEIKMWPFQZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.14
Rot. Bonds6

About ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate

ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate (PubChem CID 23266691) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate.

Molecular Properties

Compound Nameethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate
PubChem CID23266691
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate
SMILESC=C(C(CC)C(=O)OCC)N(C(C)=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-5-15(16(19)20-6-2)12(3)17(13(4)18)14-10-8-7-9-11-14/h7-11,15H,3,5-6H2,1-2,4H3
InChIKeyCTUKYEIKMWPFQZ-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
2-ethoxycarbonylbutanoic acid;1,4-xylene
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ethyl 2-benzoyl-4-oxopentanoate
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ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
N-acetyl-2-ethenyl-N-phenyl-2-propylpentanamide
CID 142619732
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272
N-acetyl-3-oxo-N-phenylbutanamide
CID 88604895
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate?
The IUPAC name of ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate (CID 23266691) is ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate.
What is the SMILES notation for ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate?
The canonical SMILES for ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate is C=C(C(CC)C(=O)OCC)N(C(C)=O)c1ccccc1.
What is the InChIKey of ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate?
The InChIKey is CTUKYEIKMWPFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-15(16(19)20-6-2)12(3)17(13(4)18)14-10-8-7-9-11-14/h7-11,15H,3,5-6H2,1-2,4H3.
What are the key properties of ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate?
ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate has a molecular weight of 275.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-acetylanilino)-2-ethylbut-3-enoate is sourced from PubChem (CID 23266691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).