ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate

C15H21NO2 — CID 80549353

IUPACethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC)c1cccc(C)c1
InChIInChI=1S/C15H21NO2/c1-4-16(11-7-10-15(17)18-5-2)14-9-6-8-13(3)12-14/h6-10,12H,4-5,11H2,1-3H3/b10-7+
InChIKeyFFUWVEUESWTLLH-JXMROGBWSA-N
MW247.34 g/mol
LogP2.94
Rot. Bonds6

About ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate

ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate (PubChem CID 80549353) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
PubChem CID80549353
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC)c1cccc(C)c1
InChIInChI=1S/C15H21NO2/c1-4-16(11-7-10-15(17)18-5-2)14-9-6-8-13(3)12-14/h6-10,12H,4-5,11H2,1-3H3/b10-7+
InChIKeyFFUWVEUESWTLLH-JXMROGBWSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.94
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

4-(N-ethyl-3-methylanilino)-2-methylbut-2-enoic acid
CID 77075082
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
CID 115377623
1-(N-ethyl-3-methylanilino)-3-methoxypropan-2-one
CID 107507164
2-(N-ethyl-3-methylanilino)-N,N-dipropylacetamide
CID 109006691
1-(N-ethyl-3-methylanilino)-2-methylpropan-2-ol
CID 61101851
1-(N-ethyl-3-methylanilino)pentan-2-one
CID 62044649
2-(N-ethyl-3-methylanilino)-1-(2-methylphenyl)ethanone
CID 61102989
hydrazinyl 3-(N-ethyl-3-methylanilino)propanoate
CID 66337672
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate (CID 80549353) is ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate is CCOC(=O)/C=C/CN(CC)c1cccc(C)c1.
What is the InChIKey of ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate?
The InChIKey is FFUWVEUESWTLLH-JXMROGBWSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-16(11-7-10-15(17)18-5-2)14-9-6-8-13(3)12-14/h6-10,12H,4-5,11H2,1-3H3/b10-7+.
What are the key properties of ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate?
ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate is sourced from PubChem (CID 80549353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).