3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate

C19H19N3O4 — CID 45167868

IUPAC3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCOC(Cc2cccc3ccccc23)C1
InChIInChI=1S/C19H19N3O4/c23-18(12-22-13-19(24)26-20-22)21-8-9-25-16(11-21)10-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13,16H,8-12H2
InChIKeyKEHSRHPRNYRCBS-UHFFFAOYSA-N
MW353.38 g/mol
LogP0.66
Rot. Bonds4

About 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate

3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate (PubChem CID 45167868) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
PubChem CID45167868
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCOC(Cc2cccc3ccccc23)C1
InChIInChI=1S/C19H19N3O4/c23-18(12-22-13-19(24)26-20-22)21-8-9-25-16(11-21)10-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13,16H,8-12H2
InChIKeyKEHSRHPRNYRCBS-UHFFFAOYSA-N
XLogP0.66
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
CID 45228933
1-[(2S)-2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460624
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
CID 25287005
(5-methoxyfuran-2-yl)-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]methanone
CID 45245517
2-naphthalen-1-yl-1-(2-phenylmorpholin-4-yl)ethanone
CID 16894712
4-[(3-methyl-2-pyridinyl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
CID 56877258
4-(2-naphthalen-1-ylacetyl)morpholine-2-carbonitrile
CID 78945470
[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-[5-(tetrazol-1-yl)-1H-pyrazol-4-yl]methanone
CID 45210321
(2S)-2-(naphthalen-1-ylmethyl)-4-(3-pyrazol-1-ylpropyl)morpholine
CID 30852816
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 81209298
[(2S)-2-(fluoromethyl)morpholin-4-yl]-phenylmethanone
CID 129348847
1-[2-[(2-chlorophenyl)methyl]morpholin-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 45185358

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate (CID 45167868) is 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate is O=C(C[n+]1cc([O-])on1)N1CCOC(Cc2cccc3ccccc23)C1.
What is the InChIKey of 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The InChIKey is KEHSRHPRNYRCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-18(12-22-13-19(24)26-20-22)21-8-9-25-16(11-21)10-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13,16H,8-12H2.
What are the key properties of 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate?
3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate has a molecular weight of 353.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 45167868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).