1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide

C20H22N2O4 — CID 109051273

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O4/c1-13(2)10-21-19(23)15-4-3-5-16(9-15)20(24)22-11-14-6-7-17-18(8-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyQWLMWXXPCQLNQS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.73
Rot. Bonds6

About 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide (PubChem CID 109051273) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
PubChem CID109051273
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O4/c1-13(2)10-21-19(23)15-4-3-5-16(9-15)20(24)22-11-14-6-7-17-18(8-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyQWLMWXXPCQLNQS-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84556572
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide (CID 109051273) is 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide is CC(C)CNC(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?
The InChIKey is QWLMWXXPCQLNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)10-21-19(23)15-4-3-5-16(9-15)20(24)22-11-14-6-7-17-18(8-14)26-12-25-17/h3-9,13H,10-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109051273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).