(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide

C13H17NO2 — CID 163691030

IUPAC(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1cc(CC)ccc1O
InChIInChI=1S/C13H17NO2/c1-3-5-13(16)14-9-11-8-10(4-2)6-7-12(11)15/h3,5-8,15H,4,9H2,1-2H3,(H,14,16)/b5-3+
InChIKeyJSYVLWYVPCDIIO-HWKANZROSA-N
MW219.28 g/mol
LogP2.15
Rot. Bonds4

About (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide

(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide (PubChem CID 163691030) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide
PubChem CID163691030
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1cc(CC)ccc1O
InChIInChI=1S/C13H17NO2/c1-3-5-13(16)14-9-11-8-10(4-2)6-7-12(11)15/h3,5-8,15H,4,9H2,1-2H3,(H,14,16)/b5-3+
InChIKeyJSYVLWYVPCDIIO-HWKANZROSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide (CID 163691030) is (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide is C/C=C/C(=O)NCc1cc(CC)ccc1O.
What is the InChIKey of (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide?
The InChIKey is JSYVLWYVPCDIIO-HWKANZROSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-5-13(16)14-9-11-8-10(4-2)6-7-12(11)15/h3,5-8,15H,4,9H2,1-2H3,(H,14,16)/b5-3+.
What are the key properties of (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide?
(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide has a molecular weight of 219.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide is sourced from PubChem (CID 163691030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).