3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium

C16H21N3O3 — CID 142354518

IUPAC3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1ccc(-c2c(CN3CCC(C)CC3)no[n+]2[O-])cc1
InChIInChI=1S/C16H21N3O3/c1-12-7-9-18(10-8-12)11-15-16(19(20)22-17-15)13-3-5-14(21-2)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyVDZZWNNLJVWAEN-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.22
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium

3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 142354518) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID142354518
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1ccc(-c2c(CN3CCC(C)CC3)no[n+]2[O-])cc1
InChIInChI=1S/C16H21N3O3/c1-12-7-9-18(10-8-12)11-15-16(19(20)22-17-15)13-3-5-14(21-2)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyVDZZWNNLJVWAEN-UHFFFAOYSA-N
XLogP2.22
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Cyano-4-(4-methoxyphenyl)-1,2,5-oxadiazole 2-oxide
CID 25269733
4-[4-(Difluoromethoxy)phenyl]-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524133
3-[4-(Difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524187
4-(4-Methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524333
3,4-Bis(4-methoxyphenyl)-1,2,5-oxadiazole
CID 11335037
6-Methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 129620671
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524144
3-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524323
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 146591531
(3aR,6aS)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 146591542
(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 146591544
(4aR,7aS)-6-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 146591550

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium (CID 142354518) is 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium is COc1ccc(-c2c(CN3CCC(C)CC3)no[n+]2[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is VDZZWNNLJVWAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12-7-9-18(10-8-12)11-15-16(19(20)22-17-15)13-3-5-14(21-2)6-4-13/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium?
3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 303.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 142354518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).