N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide

C19H16N2O4 — CID 90550311

IUPACN-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c1-20-19(23)15-7-3-2-5-13(15)6-4-10-21-18(22)14-8-9-16-17(11-14)25-12-24-16/h2-3,5,7-9,11H,10,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyXBBNMKGCWUDZMA-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.56
Rot. Bonds3

About N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide

N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 90550311) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
PubChem CID90550311
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC NameN-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O4/c1-20-19(23)15-7-3-2-5-13(15)6-4-10-21-18(22)14-8-9-16-17(11-14)25-12-24-16/h2-3,5,7-9,11H,10,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyXBBNMKGCWUDZMA-UHFFFAOYSA-N
XLogP1.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.56
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-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90551288
4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550468
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 90550236
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864
N-[2-(benzenesulfonamido)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108574611
2-[3-[[4-(imidazol-1-ylmethyl)benzoyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550227
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-indole-3-carboxamide
CID 90550420
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
3-(4-fluorophenyl)-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90550231
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 138041836
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide (CID 90550311) is N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide is CNC(=O)c1ccccc1C#CCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XBBNMKGCWUDZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-20-19(23)15-7-3-2-5-13(15)6-4-10-21-18(22)14-8-9-16-17(11-14)25-12-24-16/h2-3,5,7-9,11H,10,12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 90550311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).