(E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide

C22H27NO2 — CID 10735688

IUPAC(E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO2/c1-5-23(6-2)22(24)16-17(3)19-12-14-21(15-13-19)25-18(4)20-10-8-7-9-11-20/h7-16,18H,5-6H2,1-4H3/b17-16+
InChIKeyZPNVRHQSDHVOOU-WUKNDPDISA-N
MW337.46 g/mol
LogP5.10
Rot. Bonds7

About (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide

(E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide (PubChem CID 10735688) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide
PubChem CID10735688
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO2/c1-5-23(6-2)22(24)16-17(3)19-12-14-21(15-13-19)25-18(4)20-10-8-7-9-11-20/h7-16,18H,5-6H2,1-4H3/b17-16+
InChIKeyZPNVRHQSDHVOOU-WUKNDPDISA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tesmilifene
CID 108092
N-(3-phenoxycinnamyl)acetohydroxamic acid
CID 6438354
Stilonium Iodide
CID 6433339
1-(2-(4-methoxyphenyl)ethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 2392392
N-[2-(4-prenyloxyphenyl)ethyl]tiglamide
CID 101683175
N-(4-benzyloxybenzyl)acetohydroxamic acid
CID 129265
N-cyclohexyl-3-(4-ethoxyphenyl)acrylamide
CID 797113
Ammonium, diethylmethyl(2-(p-styrylphenoxy)ethyl)-, iodide
CID 6434791
n-Formylfluoxetine
CID 21904167
Tesmilifene Hydrochloride
CID 175534
3-(4-Butoxy-phenyl)-N-hydroxy-N-methyl-acrylamide
CID 44387153
[2-(4-{(E)-2-[4-(2-Diethylamino-ethoxy)-phenyl]-1-ethyl-but-1-enyl}-phenoxy)-ethyl]-diethyl-amine
CID 5474589

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide?
The IUPAC name of (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide (CID 10735688) is (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide is CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)cc1.
What is the InChIKey of (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide?
The InChIKey is ZPNVRHQSDHVOOU-WUKNDPDISA-N. The full InChI is InChI=1S/C22H27NO2/c1-5-23(6-2)22(24)16-17(3)19-12-14-21(15-13-19)25-18(4)20-10-8-7-9-11-20/h7-16,18H,5-6H2,1-4H3/b17-16+.
What are the key properties of (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide?
(E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide has a molecular weight of 337.46 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-[4-(1-phenylethoxy)phenyl]but-2-enamide is sourced from PubChem (CID 10735688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).