ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate

C14H19NO3 — CID 107736751

IUPACethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate
SMILESC=C(CN(CC)c1cccc(O)c1)C(=O)OCC
InChIInChI=1S/C14H19NO3/c1-4-15(10-11(3)14(17)18-5-2)12-7-6-8-13(16)9-12/h6-9,16H,3-5,10H2,1-2H3
InChIKeyASRRNIMDUKRZBN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate

ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate (PubChem CID 107736751) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate
PubChem CID107736751
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate
SMILESC=C(CN(CC)c1cccc(O)c1)C(=O)OCC
InChIInChI=1S/C14H19NO3/c1-4-15(10-11(3)14(17)18-5-2)12-7-6-8-13(16)9-12/h6-9,16H,3-5,10H2,1-2H3
InChIKeyASRRNIMDUKRZBN-UHFFFAOYSA-N
XLogP2.34
TPSA49.77 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 ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate (CID 107736751) is ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate is C=C(CN(CC)c1cccc(O)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate?
The InChIKey is ASRRNIMDUKRZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-15(10-11(3)14(17)18-5-2)12-7-6-8-13(16)9-12/h6-9,16H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate?
ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate is sourced from PubChem (CID 107736751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).