N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C19H17NO4 — CID 755409

IUPACN-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO4/c1-19(2,22)10-9-13-3-5-14(6-4-13)18(21)20-15-7-8-16-17(11-15)24-12-23-16/h3-8,11,22H,12H2,1-2H3,(H,20,21)
InChIKeyBLAOYKCOBJUCAU-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.79
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 755409) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID755409
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO4/c1-19(2,22)10-9-13-3-5-14(6-4-13)18(21)20-15-7-8-16-17(11-15)24-12-23-16/h3-8,11,22H,12H2,1-2H3,(H,20,21)
InChIKeyBLAOYKCOBJUCAU-UHFFFAOYSA-N
XLogP2.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.79
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

4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
N-(1,3-benzodioxol-5-yl)-4-(tert-butylsulfonylamino)benzamide
CID 20630879
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
1-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050216
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 604624
N-(1,3-benzodioxol-5-yl)-4-(diethylsulfamoyl)benzamide
CID 2582581
5-N-(1,3-benzodioxol-5-yl)-3-N-(4-cyanophenyl)pyridine-3,5-dicarboxamide
CID 109109030
N-(1,3-benzodioxol-5-yl)-4-[[(2R)-butan-2-yl]sulfamoyl]benzamide
CID 9313872
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 755409) is N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is BLAOYKCOBJUCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-19(2,22)10-9-13-3-5-14(6-4-13)18(21)20-15-7-8-16-17(11-15)24-12-23-16/h3-8,11,22H,12H2,1-2H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 323.35 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 755409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).