methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate

C14H19NO3 — CID 11543326

IUPACmethyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
SMILESC=CC(C(=O)OC)C(C)Nc1ccc(OC)cc1
InChIInChI=1S/C14H19NO3/c1-5-13(14(16)18-4)10(2)15-11-6-8-12(17-3)9-7-11/h5-10,13,15H,1H2,2-4H3
InChIKeyKTCLADSSEZJCMX-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate

methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate (PubChem CID 11543326) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
PubChem CID11543326
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
SMILESC=CC(C(=O)OC)C(C)Nc1ccc(OC)cc1
InChIInChI=1S/C14H19NO3/c1-5-13(14(16)18-4)10(2)15-11-6-8-12(17-3)9-7-11/h5-10,13,15H,1H2,2-4H3
InChIKeyKTCLADSSEZJCMX-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate?
The IUPAC name of methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate (CID 11543326) is methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate.
What is the SMILES notation for methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate?
The canonical SMILES for methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate is C=CC(C(=O)OC)C(C)Nc1ccc(OC)cc1.
What is the InChIKey of methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate?
The InChIKey is KTCLADSSEZJCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-13(14(16)18-4)10(2)15-11-6-8-12(17-3)9-7-11/h5-10,13,15H,1H2,2-4H3.
What are the key properties of methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate?
methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate is sourced from PubChem (CID 11543326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).