N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide

C19H20N2O4 — CID 108947199

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H20N2O4/c1-12-3-5-15(13(2)7-12)21-19(23)9-18(22)20-10-14-4-6-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYYFPBRALWLMDIQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.68
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide (PubChem CID 108947199) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
PubChem CID108947199
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H20N2O4/c1-12-3-5-15(13(2)7-12)21-19(23)9-18(22)20-10-14-4-6-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYYFPBRALWLMDIQ-UHFFFAOYSA-N
XLogP2.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-tert-butylphenyl)propanediamide
CID 108947214
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
CID 108947229
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818760
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 43013428
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide (CID 108947199) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide is Cc1ccc(NC(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide?
The InChIKey is YYFPBRALWLMDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-3-5-15(13(2)7-12)21-19(23)9-18(22)20-10-14-4-6-16-17(8-14)25-11-24-16/h3-8H,9-11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide has a molecular weight of 340.38 g/mol, XLogP of 2.68, 5 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-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 108947199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).