3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate

C15H20N4O2 — CID 53274482

IUPAC3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2CNN2CCCCC2)cc1
InChIInChI=1S/C15H20N4O2/c1-12-5-7-13(8-6-12)19-14(15(20)21-17-19)11-16-18-9-3-2-4-10-18/h5-8,16H,2-4,9-11H2,1H3
InChIKeyWXEUNMOESYIBBD-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.82
Rot. Bonds4

About 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate

3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate (PubChem CID 53274482) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate
PubChem CID53274482
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2CNN2CCCCC2)cc1
InChIInChI=1S/C15H20N4O2/c1-12-5-7-13(8-6-12)19-14(15(20)21-17-19)11-16-18-9-3-2-4-10-18/h5-8,16H,2-4,9-11H2,1H3
InChIKeyWXEUNMOESYIBBD-UHFFFAOYSA-N
XLogP0.82
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sydnone, 4-methyl-3-(p-tolyl)-
CID 199205
3-(4-Methylphenyl)-4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}sydnone
CID 76312683
3-(4-Methylphenyl)-4-(piperazin-1-ylmethyl)sydnone
CID 76330793
3-(4-Methylphenyl)-4-(morpholin-4-ylmethyl)oxadiazol-3-ium-5-olate
CID 12710352
3-[4-[[4-[5-Oxido-4-(piperidin-1-ylmethyl)oxadiazol-3-ium-3-yl]phenyl]methyl]phenyl]-4-(piperidin-1-ylmethyl)oxadiazol-3-ium-5-olate
CID 76309003
3-(4-Methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]oxadiazol-3-ium-5-olate
CID 76309009
4-[(4-Methylpiperazin-1-yl)methyl]-3-[4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]-5-oxidooxadiazol-3-ium-3-yl]phenyl]methyl]phenyl]oxadiazol-3-ium-5-olate
CID 76316208
3-(4-Methylphenyl)-4-(piperidin-1-ylmethyl)oxadiazol-3-ium-5-olate
CID 76323562
4-[(4-Acetylpiperazin-1-yl)methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 76327133
3-(4-Methylphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]oxadiazol-3-ium-5-olate
CID 76327135
3-(4-Methylphenyl)-4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]oxadiazol-3-ium-5-olate
CID 76334395
4-[[4-[2-(2-Hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 76334397

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate (CID 53274482) is 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2CNN2CCCCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate?
The InChIKey is WXEUNMOESYIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12-5-7-13(8-6-12)19-14(15(20)21-17-19)11-16-18-9-3-2-4-10-18/h5-8,16H,2-4,9-11H2,1H3.
What are the key properties of 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate?
3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate has a molecular weight of 288.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[(piperidin-1-ylamino)methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53274482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).