5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole

C16H20N4O4 — CID 86829479

IUPAC5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CCC(c3nc(C)no3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4/c1-11-17-16(24-18-11)13-5-7-19(8-6-13)10-12-3-4-15(23-2)14(9-12)20(21)22/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyVUXBVLODMFASMR-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.67
Rot. Bonds5

About 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole

5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 86829479) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID86829479
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CCC(c3nc(C)no3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4/c1-11-17-16(24-18-11)13-5-7-19(8-6-13)10-12-3-4-15(23-2)14(9-12)20(21)22/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyVUXBVLODMFASMR-UHFFFAOYSA-N
XLogP2.67
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128971167
5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 75462107
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
3-(3,4-dimethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 47061048
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
3-methyl-5-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 122152728
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
CID 159974796

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole (CID 86829479) is 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole is COc1ccc(CN2CCC(c3nc(C)no3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is VUXBVLODMFASMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11-17-16(24-18-11)13-5-7-19(8-6-13)10-12-3-4-15(23-2)14(9-12)20(21)22/h3-4,9,13H,5-8,10H2,1-2H3.
What are the key properties of 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole?
5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 332.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 86829479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).