ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate

C14H19NO3 — CID 114784559

IUPACethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate
SMILESC=C(C)C(Nc1cccc(OC)c1)C(=O)OCC
InChIInChI=1S/C14H19NO3/c1-5-18-14(16)13(10(2)3)15-11-7-6-8-12(9-11)17-4/h6-9,13,15H,2,5H2,1,3-4H3
InChIKeyRRUXNAMIWNBDEQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.61
Rot. Bonds6

About ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate

ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate (PubChem CID 114784559) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate
PubChem CID114784559
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate
SMILESC=C(C)C(Nc1cccc(OC)c1)C(=O)OCC
InChIInChI=1S/C14H19NO3/c1-5-18-14(16)13(10(2)3)15-11-7-6-8-12(9-11)17-4/h6-9,13,15H,2,5H2,1,3-4H3
InChIKeyRRUXNAMIWNBDEQ-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate
CID 101413756
ethyl 2-(3-methoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 104770658
2-(butan-2-ylamino)-N-(3-methoxyphenyl)acetamide
CID 43179380
ethyl 2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetate
CID 82840137
2-(3-methoxyanilino)pentan-1-ol
CID 61050273
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153
ethyl 4-[2-(3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003882
N-hexan-3-yl-3-methoxyaniline
CID 115916725
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
N,N-diethyl-2-(3-methoxyanilino)propanamide
CID 43112833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate?
The IUPAC name of ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate (CID 114784559) is ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate?
The canonical SMILES for ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate is C=C(C)C(Nc1cccc(OC)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate?
The InChIKey is RRUXNAMIWNBDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-14(16)13(10(2)3)15-11-7-6-8-12(9-11)17-4/h6-9,13,15H,2,5H2,1,3-4H3.
What are the key properties of ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate?
ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxyanilino)-3-methylbut-3-enoate is sourced from PubChem (CID 114784559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).