3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate

C20H28N4O3 — CID 45238426

IUPAC3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)C[n+]3cc([O-])on3)C2)cc1
InChIInChI=1S/C20H28N4O3/c1-15(2)10-16-5-7-17(8-6-16)11-23-9-3-4-18(12-23)21-19(25)13-24-14-20(26)27-22-24/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H-,21,22,25,26)
InChIKeyWHGGVJQDEQYHQO-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.01
Rot. Bonds7

About 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate

3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate (PubChem CID 45238426) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate
PubChem CID45238426
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)C[n+]3cc([O-])on3)C2)cc1
InChIInChI=1S/C20H28N4O3/c1-15(2)10-16-5-7-17(8-6-16)11-23-9-3-4-18(12-23)21-19(25)13-24-14-20(26)27-22-24/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H-,21,22,25,26)
InChIKeyWHGGVJQDEQYHQO-UHFFFAOYSA-N
XLogP1.01
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate with MolForge

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Related Compounds

N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide
CID 45238427
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 45170113
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pent-4-enamide
CID 45236984
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 45215918
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]oxane-4-carboxamide
CID 42244583
5-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-1,3-oxazole-4-carboxamide
CID 45215528
2-(5-amino-3-methylpyrazol-1-yl)-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 45246796
N-[(3R)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-pyridin-3-ylpropanamide
CID 42517014
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 42593228
1-N,1-N-dimethyl-4-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]piperidine-1,4-dicarboxamide
CID 45243943
1-methyl-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-6-oxopyridazine-3-carboxamide
CID 42382294
(3R)-1-[[4-(2-methylpropyl)phenyl]methyl]-N-(oxan-4-yl)piperidin-3-amine
CID 92664819

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate (CID 45238426) is 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate is CC(C)Cc1ccc(CN2CCCC(NC(=O)C[n+]3cc([O-])on3)C2)cc1.
What is the InChIKey of 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The InChIKey is WHGGVJQDEQYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15(2)10-16-5-7-17(8-6-16)11-23-9-3-4-18(12-23)21-19(25)13-24-14-20(26)27-22-24/h5-8,14-15,18H,3-4,9-13H2,1-2H3,(H-,21,22,25,26).
What are the key properties of 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate has a molecular weight of 372.47 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 45238426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).