(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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Related Compounds

4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 3843205
2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
CID 81318038
N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide
CID 126687828
(E)-N-[[4-(2-hydroxyphenyl)phenyl]methyl]but-2-enamide
CID 110465692
(E)-N-[(4-tert-butylphenyl)methyl]but-2-enamide
CID 110470259
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
CID 110470228
N-[(3-ethoxyphenyl)methyl]but-2-enamide
CID 112728923
(E)-N-[(2-methyl-4-pyridinyl)methyl]but-2-enamide
CID 131243847
4-ethyl-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115598851
N-[(5-amino-2-hydroxyphenyl)methyl]propanamide
CID 43548596
acetaldehyde;4-ethyl-2-methylphenol
CID 143589394

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).