N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide

C21H22N2O6 — CID 7241999

IUPACN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
SMILESO=C(NCC[C@@H]1COc2ccccc2O1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H22N2O6/c24-20(22-10-9-14-12-26-16-5-1-3-7-18(16)28-14)21(25)23-11-15-13-27-17-6-2-4-8-19(17)29-15/h1-8,14-15H,9-13H2,(H,22,24)(H,23,25)/t14-,15-/m1/s1
InChIKeyHDMDBNWKNJEMNU-HUUCEWRRSA-N
MW398.42 g/mol
LogP1.29
Rot. Bonds5

About N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide (PubChem CID 7241999) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
PubChem CID7241999
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
SMILESO=C(NCC[C@@H]1COc2ccccc2O1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H22N2O6/c24-20(22-10-9-14-12-26-16-5-1-3-7-18(16)28-14)21(25)23-11-15-13-27-17-6-2-4-8-19(17)29-15/h1-8,14-15H,9-13H2,(H,22,24)(H,23,25)/t14-,15-/m1/s1
InChIKeyHDMDBNWKNJEMNU-HUUCEWRRSA-N
XLogP1.29
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 108526396
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108530277
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-morpholin-4-yl-2-oxoacetamide
CID 2237644
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
CID 52897961
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(2-methylcyclohexyl)oxamide
CID 108525087

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide?
The IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide (CID 7241999) is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide.
What is the SMILES notation for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide?
The canonical SMILES for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide is O=C(NCC[C@@H]1COc2ccccc2O1)C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide?
The InChIKey is HDMDBNWKNJEMNU-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-20(22-10-9-14-12-26-16-5-1-3-7-18(16)28-14)21(25)23-11-15-13-27-17-6-2-4-8-19(17)29-15/h1-8,14-15H,9-13H2,(H,22,24)(H,23,25)/t14-,15-/m1/s1.
What are the key properties of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide?
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide has a molecular weight of 398.42 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide is sourced from PubChem (CID 7241999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).