N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide

C20H24N3O6+ — CID 7217231

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)[NH+]1CCOCC1
InChIInChI=1S/C20H23N3O6/c24-19(21-11-14-3-4-17-18(10-14)29-13-28-17)20(25)22-12-15(16-2-1-7-27-16)23-5-8-26-9-6-23/h1-4,7,10,15H,5-6,8-9,11-13H2,(H,21,24)(H,22,25)/p+1/t15-/m0/s1
InChIKeyGMNOZFBIKKQSSY-HNNXBMFYSA-O
MW402.43 g/mol
LogP-0.60
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide (PubChem CID 7217231) has the molecular formula C20H24N3O6+ and a molecular weight of 402.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide
PubChem CID7217231
Molecular FormulaC20H24N3O6+
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)[NH+]1CCOCC1
InChIInChI=1S/C20H23N3O6/c24-19(21-11-14-3-4-17-18(10-14)29-13-28-17)20(25)22-12-15(16-2-1-7-27-16)23-5-8-26-9-6-23/h1-4,7,10,15H,5-6,8-9,11-13H2,(H,21,24)(H,22,25)/p+1/t15-/m0/s1
InChIKeyGMNOZFBIKKQSSY-HNNXBMFYSA-O
XLogP-0.60
TPSA103.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
CID 41234760
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8917883
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(4-methylphenyl)oxamide
CID 7280717
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-cycloheptyloxamide
CID 7285730
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7162730
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755341
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide (CID 7217231) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)[NH+]1CCOCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide?
The InChIKey is GMNOZFBIKKQSSY-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H23N3O6/c24-19(21-11-14-3-4-17-18(10-14)29-13-28-17)20(25)22-12-15(16-2-1-7-27-16)23-5-8-26-9-6-23/h1-4,7,10,15H,5-6,8-9,11-13H2,(H,21,24)(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide has a molecular weight of 402.43 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide is sourced from PubChem (CID 7217231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).