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

C20H22N2O4 — CID 2218419

IUPACN-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O4/c1-3-13(4-2)19(23)21-15-7-5-6-14(10-15)20(24)22-16-8-9-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWJIWZDFFZUJLJC-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.04
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide (PubChem CID 2218419) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide
PubChem CID2218419
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide
SMILESCCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O4/c1-3-13(4-2)19(23)21-15-7-5-6-14(10-15)20(24)22-16-8-9-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWJIWZDFFZUJLJC-UHFFFAOYSA-N
XLogP4.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide (CID 2218419) is N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide is CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide?
The InChIKey is WJIWZDFFZUJLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-13(4-2)19(23)21-15-7-5-6-14(10-15)20(24)22-16-8-9-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide?
N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide has a molecular weight of 354.41 g/mol, XLogP of 4.04, 6 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)-3-(2-ethylbutanoylamino)benzamide is sourced from PubChem (CID 2218419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).