3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide

C17H16N2O4 — CID 35710064

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C17H16N2O4/c1-19(9-11-5-6-14-15(7-11)23-10-22-14)17(21)13-4-2-3-12(8-13)16(18)20/h2-8H,9-10H2,1H3,(H2,18,20)
InChIKeyMPKRQDCTJISTNO-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.79
Rot. Bonds4

About 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide

3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 35710064) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
PubChem CID35710064
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C17H16N2O4/c1-19(9-11-5-6-14-15(7-11)23-10-22-14)17(21)13-4-2-3-12(8-13)16(18)20/h2-8H,9-10H2,1H3,(H2,18,20)
InChIKeyMPKRQDCTJISTNO-UHFFFAOYSA-N
XLogP1.79
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide
CID 26444164
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbenzamide
CID 51190200
4-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545342
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55822667
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[(3S)-oxolan-3-yl]benzamide
CID 125135925
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24548619
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide (CID 35710064) is 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is MPKRQDCTJISTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-19(9-11-5-6-14-15(7-11)23-10-22-14)17(21)13-4-2-3-12(8-13)16(18)20/h2-8H,9-10H2,1H3,(H2,18,20).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide?
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 35710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).