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

C19H20N2O4 — CID 6593594

IUPACN'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H20N2O4/c22-18(20-11-10-14-6-2-1-3-7-14)19(23)21-12-15-13-24-16-8-4-5-9-17(16)25-15/h1-9,15H,10-13H2,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyODGJITKHJJXSIE-HNNXBMFYSA-N
MW340.38 g/mol
LogP1.30
Rot. Bonds5

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

N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide (PubChem CID 6593594) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
PubChem CID6593594
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC NameN'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H20N2O4/c22-18(20-11-10-14-6-2-1-3-7-14)19(23)21-12-15-13-24-16-8-4-5-9-17(16)25-15/h1-9,15H,10-13H2,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyODGJITKHJJXSIE-HNNXBMFYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108530277
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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111270407
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'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
CID 108502535
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249

Frequently Asked Questions

What is the IUPAC name of N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide (CID 6593594) is N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide is O=C(NCCc1ccccc1)C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide?
The InChIKey is ODGJITKHJJXSIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-18(20-11-10-14-6-2-1-3-7-14)19(23)21-12-15-13-24-16-8-4-5-9-17(16)25-15/h1-9,15H,10-13H2,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide?
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide has a molecular weight of 340.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 6593594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).