(2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide

C22H22N2O2 — CID 143479373

IUPAC(2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide
SMILESC=C(Nc1cccc(C#Cc2ccccc2)c1)/C(O)=C(\C)C(=O)N(C)C
InChIInChI=1S/C22H22N2O2/c1-16(22(26)24(3)4)21(25)17(2)23-20-12-8-11-19(15-20)14-13-18-9-6-5-7-10-18/h5-12,15,23,25H,2H2,1,3-4H3/b21-16-
InChIKeySARYCLCCWKKYTP-PGMHBOJBSA-N
MW346.43 g/mol
LogP3.93
Rot. Bonds4

About (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide

(2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide (PubChem CID 143479373) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide
PubChem CID143479373
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide
SMILESC=C(Nc1cccc(C#Cc2ccccc2)c1)/C(O)=C(\C)C(=O)N(C)C
InChIInChI=1S/C22H22N2O2/c1-16(22(26)24(3)4)21(25)17(2)23-20-12-8-11-19(15-20)14-13-18-9-6-5-7-10-18/h5-12,15,23,25H,2H2,1,3-4H3/b21-16-
InChIKeySARYCLCCWKKYTP-PGMHBOJBSA-N
XLogP3.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825452
N-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]phenyl]acetamide
CID 141482066
1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825382
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-(2-phenylethynyl)phenyl]acetamide
CID 86917550
1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112838325
N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide
CID 111337528
1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825422
N-(3-cyanophenyl)-N'-methyl-N'-phenyloxamide
CID 108986775

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide?
The IUPAC name of (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide (CID 143479373) is (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide.
What is the SMILES notation for (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide?
The canonical SMILES for (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide is C=C(Nc1cccc(C#Cc2ccccc2)c1)/C(O)=C(\C)C(=O)N(C)C.
What is the InChIKey of (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide?
The InChIKey is SARYCLCCWKKYTP-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-16(22(26)24(3)4)21(25)17(2)23-20-12-8-11-19(15-20)14-13-18-9-6-5-7-10-18/h5-12,15,23,25H,2H2,1,3-4H3/b21-16-.
What are the key properties of (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide?
(2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide has a molecular weight of 346.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-hydroxy-N,N,2-trimethyl-4-[3-(2-phenylethynyl)anilino]penta-2,4-dienamide is sourced from PubChem (CID 143479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).