N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide

C18H18N2O4 — CID 970946

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-11(2)17(21)19-13-5-3-12(4-6-13)18(22)20-14-7-8-15-16(9-14)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyRPUHMWZKQAHQDU-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.26
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide

N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide (PubChem CID 970946) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
PubChem CID970946
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O4/c1-11(2)17(21)19-13-5-3-12(4-6-13)18(22)20-14-7-8-15-16(9-14)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyRPUHMWZKQAHQDU-UHFFFAOYSA-N
XLogP3.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-4-[[(2R)-butan-2-yl]sulfamoyl]benzamide
CID 9313872
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
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)-4-(tert-butylsulfonylamino)benzamide
CID 20630879

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide (CID 970946) is N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide?
The InChIKey is RPUHMWZKQAHQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(2)17(21)19-13-5-3-12(4-6-13)18(22)20-14-7-8-15-16(9-14)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide?
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide has a molecular weight of 326.35 g/mol, XLogP of 3.26, 4 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-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 970946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).