ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate

C14H17NO3 — CID 102470408

IUPACethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C=C/N(C(C)=O)c1ccccc1C
InChIInChI=1S/C14H17NO3/c1-4-18-14(17)9-10-15(12(3)16)13-8-6-5-7-11(13)2/h5-10H,4H2,1-3H3/b10-9+
InChIKeyZAJNBOQVZMSDMU-MDZDMXLPSA-N
MW247.29 g/mol
LogP2.42
Rot. Bonds4

About ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate

ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate (PubChem CID 102470408) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate
PubChem CID102470408
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate
SMILESCCOC(=O)/C=C/N(C(C)=O)c1ccccc1C
InChIInChI=1S/C14H17NO3/c1-4-18-14(17)9-10-15(12(3)16)13-8-6-5-7-11(13)2/h5-10H,4H2,1-3H3/b10-9+
InChIKeyZAJNBOQVZMSDMU-MDZDMXLPSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513
ethyl N-[2-(N-acetyl-2-methylanilino)ethyl]carbamate
CID 113057346
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
N-(2-fluoro-3-methylphenyl)-N-[(Z)-prop-1-enyl]acetamide
CID 177320740
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-[benzyl(prop-2-ynyl)amino]prop-2-enoate
CID 102186725
N-methoxy-N-(2-methylphenyl)acetamide
CID 14936359
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
2-amino-N-methyl-N-(2-methylphenyl)acetamide
CID 28794373
N-(2-methylphenyl)-N-(trifluoromethyl)acetamide
CID 56944924
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate (CID 102470408) is ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate is CCOC(=O)/C=C/N(C(C)=O)c1ccccc1C.
What is the InChIKey of ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate?
The InChIKey is ZAJNBOQVZMSDMU-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-18-14(17)9-10-15(12(3)16)13-8-6-5-7-11(13)2/h5-10H,4H2,1-3H3/b10-9+.
What are the key properties of ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate?
ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(N-acetyl-2-methylanilino)prop-2-enoate is sourced from PubChem (CID 102470408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).