N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide

C21H22N2O5 — CID 71788839

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC(O)(c1ccccc1)C1CC1
InChIInChI=1S/C21H22N2O5/c24-19(22-11-14-6-9-17-18(10-14)28-13-27-17)20(25)23-12-21(26,16-7-8-16)15-4-2-1-3-5-15/h1-6,9-10,16,26H,7-8,11-13H2,(H,22,24)(H,23,25)
InChIKeySWMCSJQFHKIHSE-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.45
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide (PubChem CID 71788839) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide
PubChem CID71788839
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC(O)(c1ccccc1)C1CC1
InChIInChI=1S/C21H22N2O5/c24-19(22-11-14-6-9-17-18(10-14)28-13-27-17)20(25)23-12-21(26,16-7-8-16)15-4-2-1-3-5-15/h1-6,9-10,16,26H,7-8,11-13H2,(H,22,24)(H,23,25)
InChIKeySWMCSJQFHKIHSE-UHFFFAOYSA-N
XLogP1.45
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
CID 95760870
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-oxo-2-[(2S)-2-phenylmorpholin-4-yl]ethyl]oxamide
CID 30851180
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 5425994
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,3,5,6-tetrafluorophenyl)methyl]oxamide
CID 166184902

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide (CID 71788839) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC(O)(c1ccccc1)C1CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide?
The InChIKey is SWMCSJQFHKIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19(22-11-14-6-9-17-18(10-14)28-13-27-17)20(25)23-12-21(26,16-7-8-16)15-4-2-1-3-5-15/h1-6,9-10,16,26H,7-8,11-13H2,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide has a molecular weight of 382.42 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-cyclopropyl-2-hydroxy-2-phenylethyl)oxamide is sourced from PubChem (CID 71788839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).