N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide

C21H24N2O4 — CID 108951740

IUPACN'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O4/c1-15(2)23(14-16-6-4-3-5-7-16)21(25)13-20(24)22-17-8-9-18-19(12-17)27-11-10-26-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyXJJNKDQIFKNTGT-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.22
Rot. Bonds6

About N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide

N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide (PubChem CID 108951740) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
PubChem CID108951740
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O4/c1-15(2)23(14-16-6-4-3-5-7-16)21(25)13-20(24)22-17-8-9-18-19(12-17)27-11-10-26-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyXJJNKDQIFKNTGT-UHFFFAOYSA-N
XLogP3.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.22
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

2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
CID 108946171
(2S)-2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
CID 94233312
3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113138727
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-benzyl-N-propan-2-ylacetamide
CID 113178449
(2R)-2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 26294038
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-propan-2-ylpropanamide
CID 113197932
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide?
The IUPAC name of N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide (CID 108951740) is N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide.
What is the SMILES notation for N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide?
The canonical SMILES for N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide is CC(C)N(Cc1ccccc1)C(=O)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide?
The InChIKey is XJJNKDQIFKNTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(2)23(14-16-6-4-3-5-7-16)21(25)13-20(24)22-17-8-9-18-19(12-17)27-11-10-26-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,24).
What are the key properties of N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide?
N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide has a molecular weight of 368.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide is sourced from PubChem (CID 108951740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).