N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide

C18H18N2O4 — CID 108946171

IUPACN-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
SMILESCN(Cc1ccccc1)C(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c1-20(11-13-5-3-2-4-6-13)18(22)10-17(21)19-14-7-8-15-16(9-14)24-12-23-15/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyYXSMKVXMDDSFBG-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.40
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide

N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide (PubChem CID 108946171) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
PubChem CID108946171
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
SMILESCN(Cc1ccccc1)C(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c1-20(11-13-5-3-2-4-6-13)18(22)10-17(21)19-14-7-8-15-16(9-14)24-12-23-15/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyYXSMKVXMDDSFBG-UHFFFAOYSA-N
XLogP2.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-yl)-3-phenylpropanamide
CID 785916
N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
CID 108951740
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138726
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-phenyloxamide
CID 108528257
N-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]pyrimidine-5-carboxamide
CID 109256853
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
(2R)-N-(1,3-benzodioxol-5-yl)-2-(dibenzylamino)-2-phenylacetamide
CID 94233315
N-(1,3-benzodioxol-5-yl)-3-benzylsulfonylpropanamide
CID 2226482
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151
N-(1,3-benzodioxol-5-yl)-5-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109189319

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide (CID 108946171) is N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide is CN(Cc1ccccc1)C(=O)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide?
The InChIKey is YXSMKVXMDDSFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-20(11-13-5-3-2-4-6-13)18(22)10-17(21)19-14-7-8-15-16(9-14)24-12-23-15/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide?
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide has a molecular weight of 326.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide is sourced from PubChem (CID 108946171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).