methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate

C14H19NO3 — CID 114253179

IUPACmethyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
SMILESCOCc1ccc(NC/C=C(/C)C(=O)OC)cc1
InChIInChI=1S/C14H19NO3/c1-11(14(16)18-3)8-9-15-13-6-4-12(5-7-13)10-17-2/h4-8,15H,9-10H2,1-3H3/b11-8-
InChIKeyBYQJCLFESOPVSW-FLIBITNWSA-N
MW249.31 g/mol
LogP2.36
Rot. Bonds6

About methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate

methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate (PubChem CID 114253179) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
PubChem CID114253179
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
SMILESCOCc1ccc(NC/C=C(/C)C(=O)OC)cc1
InChIInChI=1S/C14H19NO3/c1-11(14(16)18-3)8-9-15-13-6-4-12(5-7-13)10-17-2/h4-8,15H,9-10H2,1-3H3/b11-8-
InChIKeyBYQJCLFESOPVSW-FLIBITNWSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
CID 103233920
(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
CID 6389910
methyl 2-methyl-4-[(1-methylpyrazol-4-yl)amino]but-2-enoate
CID 103256778
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996
methyl 2-[4-(methoxymethyl)phenyl]-2-oxoacetate
CID 91655841
2-[4-(methoxymethyl)anilino]-N-propan-2-ylacetamide
CID 114253086

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate (CID 114253179) is methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate is COCc1ccc(NC/C=C(/C)C(=O)OC)cc1.
What is the InChIKey of methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate?
The InChIKey is BYQJCLFESOPVSW-FLIBITNWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(14(16)18-3)8-9-15-13-6-4-12(5-7-13)10-17-2/h4-8,15H,9-10H2,1-3H3/b11-8-.
What are the key properties of methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate?
methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate is sourced from PubChem (CID 114253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).