N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide

C19H21N3O4 — CID 108947159

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
SMILESCN(CCc1ccncc1)C(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O4/c1-22(9-6-14-4-7-20-8-5-14)19(24)11-18(23)21-12-15-2-3-16-17(10-15)26-13-25-16/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,21,23)
InChIKeyRGTBODVTXNKIKM-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.52
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide (PubChem CID 108947159) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
PubChem CID108947159
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide
SMILESCN(CCc1ccncc1)C(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21N3O4/c1-22(9-6-14-4-7-20-8-5-14)19(24)11-18(23)21-12-15-2-3-16-17(10-15)26-13-25-16/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,21,23)
InChIKeyRGTBODVTXNKIKM-UHFFFAOYSA-N
XLogP1.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 113217368
2-(1,3-benzodioxol-5-ylamino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001593
N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108508568
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 109001489
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928
3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113139706
2-(1,3-benzodioxol-5-yloxy)-N-(pyridin-4-ylmethyl)acetamide
CID 3163479
1-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-pyridin-4-ylethyl)cyclopropane-1-carboxamide
CID 113198851

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide (CID 108947159) is N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide is CN(CCc1ccncc1)C(=O)CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide?
The InChIKey is RGTBODVTXNKIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-22(9-6-14-4-7-20-8-5-14)19(24)11-18(23)21-12-15-2-3-16-17(10-15)26-13-25-16/h2-5,7-8,10H,6,9,11-13H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide has a molecular weight of 355.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N'-(2-pyridin-4-ylethyl)propanediamide is sourced from PubChem (CID 108947159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).