N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide

C24H18N2O4 — CID 25480843

IUPACN-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H18N2O4/c27-23(15-25-24(28)19-11-12-21-22(14-19)30-16-29-21)26-20-8-4-7-18(13-20)10-9-17-5-2-1-3-6-17/h1-8,11-14H,15-16H2,(H,25,28)(H,26,27)
InChIKeyBLXSNKMYHBYXHR-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.18
Rot. Bonds4

About N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25480843) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID25480843
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC NameN-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H18N2O4/c27-23(15-25-24(28)19-11-12-21-22(14-19)30-16-29-21)26-20-8-4-7-18(13-20)10-9-17-5-2-1-3-6-17/h1-8,11-14H,15-16H2,(H,25,28)(H,26,27)
InChIKeyBLXSNKMYHBYXHR-UHFFFAOYSA-N
XLogP3.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546
N-[2-oxo-2-(quinolin-3-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 33263240
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 6460389
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883251
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 84505135

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 25480843) is N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BLXSNKMYHBYXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-23(15-25-24(28)19-11-12-21-22(14-19)30-16-29-21)26-20-8-4-7-18(13-20)10-9-17-5-2-1-3-6-17/h1-8,11-14H,15-16H2,(H,25,28)(H,26,27).
What are the key properties of N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25480843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).