2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide

C17H16N2O2 — CID 28564126

IUPAC2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide
SMILESC#Cc1cccc(NCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C17H16N2O2/c1-3-13-5-4-6-15(11-13)18-12-17(20)19-14-7-9-16(21-2)10-8-14/h1,4-11,18H,12H2,2H3,(H,19,20)
InChIKeyKBPXMNFTWJYWRG-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.73
Rot. Bonds5

About 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide

2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide (PubChem CID 28564126) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide
PubChem CID28564126
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide
SMILESC#Cc1cccc(NCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C17H16N2O2/c1-3-13-5-4-6-15(11-13)18-12-17(20)19-14-7-9-16(21-2)10-8-14/h1,4-11,18H,12H2,2H3,(H,19,20)
InChIKeyKBPXMNFTWJYWRG-UHFFFAOYSA-N
XLogP2.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(4-methoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54833198
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
N-[3-[[2-(4-methoxyanilino)-2-oxoethyl]amino]phenyl]-2,2-dimethylpropanamide
CID 31760902
2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111073706
N-(3-acetamidophenyl)-2-(4-methoxyanilino)acetamide
CID 39453688
N-(4-cyanophenyl)-2-(3-methoxyanilino)acetamide
CID 39381074
N-(4-butoxyphenyl)-2-(3-methoxyanilino)acetamide
CID 54814474
2-(3-ethynylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 47170584
2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide
CID 31418252
2-(4-bromo-3-methylanilino)-N-(4-methoxyphenyl)acetamide
CID 9099464
N-(4-methoxyphenyl)-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54823074
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide (CID 28564126) is 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide is C#Cc1cccc(NCC(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide?
The InChIKey is KBPXMNFTWJYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-3-13-5-4-6-15(11-13)18-12-17(20)19-14-7-9-16(21-2)10-8-14/h1,4-11,18H,12H2,2H3,(H,19,20).
What are the key properties of 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide?
2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide has a molecular weight of 280.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 28564126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).