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

C19H28N3O7+ — CID 7285646

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)OC
InChIInChI=1S/C19H27N3O7/c1-25-17(26-2)11-21-19(24)18(23)20-10-14(22-5-7-27-8-6-22)13-3-4-15-16(9-13)29-12-28-15/h3-4,9,14,17H,5-8,10-12H2,1-2H3,(H,20,23)(H,21,24)/p+1/t14-/m1/s1
InChIKeyJYOFAQOBSOHDAP-CQSZACIVSA-O
MW410.45 g/mol
LogP-1.78
Rot. Bonds8

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

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide (PubChem CID 7285646) has the molecular formula C19H28N3O7+ and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
PubChem CID7285646
Molecular FormulaC19H28N3O7+
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)OC
InChIInChI=1S/C19H27N3O7/c1-25-17(26-2)11-21-19(24)18(23)20-10-14(22-5-7-27-8-6-22)13-3-4-15-16(9-13)29-12-28-15/h3-4,9,14,17H,5-8,10-12H2,1-2H3,(H,20,23)(H,21,24)/p+1/t14-/m1/s1
InChIKeyJYOFAQOBSOHDAP-CQSZACIVSA-O
XLogP-1.78
TPSA108.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7285628
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
CID 7285871
N'-(2,2-dimethoxyethyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]oxamide
CID 7639483
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9460751
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-methoxybenzamide
CID 7285887
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7217231
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]propanamide
CID 7177924
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-2,6-difluorobenzamide
CID 7285917

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide (CID 7285646) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide is COC(CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1)OC.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide?
The InChIKey is JYOFAQOBSOHDAP-CQSZACIVSA-O. The full InChI is InChI=1S/C19H27N3O7/c1-25-17(26-2)11-21-19(24)18(23)20-10-14(22-5-7-27-8-6-22)13-3-4-15-16(9-13)29-12-28-15/h3-4,9,14,17H,5-8,10-12H2,1-2H3,(H,20,23)(H,21,24)/p+1/t14-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide has a molecular weight of 410.45 g/mol, XLogP of -1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide is sourced from PubChem (CID 7285646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).