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

C22H27NO3 — CID 10498266

IUPAC(E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(O)c1
InChIInChI=1S/C22H27NO3/c1-5-23(6-2)22(25)14-16(3)19-12-13-21(20(24)15-19)26-17(4)18-10-8-7-9-11-18/h7-15,17,24H,5-6H2,1-4H3/b16-14+
InChIKeyGVNZUKKMSRZBOQ-JQIJEIRASA-N
MW353.46 g/mol
LogP4.80
Rot. Bonds7

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

(E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide (PubChem CID 10498266) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide
PubChem CID10498266
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(O)c1
InChIInChI=1S/C22H27NO3/c1-5-23(6-2)22(25)14-16(3)19-12-13-21(20(24)15-19)26-17(4)18-10-8-7-9-11-18/h7-15,17,24H,5-6H2,1-4H3/b16-14+
InChIKeyGVNZUKKMSRZBOQ-JQIJEIRASA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide?
The IUPAC name of (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide (CID 10498266) is (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide is CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(O)c1.
What is the InChIKey of (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide?
The InChIKey is GVNZUKKMSRZBOQ-JQIJEIRASA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-23(6-2)22(25)14-16(3)19-12-13-21(20(24)15-19)26-17(4)18-10-8-7-9-11-18/h7-15,17,24H,5-6H2,1-4H3/b16-14+.
What are the key properties of (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide?
(E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide has a molecular weight of 353.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-[3-hydroxy-4-(1-phenylethoxy)phenyl]but-2-enamide is sourced from PubChem (CID 10498266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).