N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide

C20H29N4O3+ — CID 45238427

IUPACN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)C[n+]3cc(=O)o[nH]3)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)/p+1
InChIKeyWHGGVJQDEQYHQO-UHFFFAOYSA-O
MW373.48 g/mol
LogP1.23
Rot. Bonds7

About N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide

N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide (PubChem CID 45238427) has the molecular formula C20H29N4O3+ and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide
PubChem CID45238427
Molecular FormulaC20H29N4O3+
Molecular Weight373.48 g/mol
Exact Mass373.22
IUPAC NameN-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide
SMILESCC(C)Cc1ccc(CN2CCCC(NC(=O)C[n+]3cc(=O)o[nH]3)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)/p+1
InChIKeyWHGGVJQDEQYHQO-UHFFFAOYSA-O
XLogP1.23
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate
CID 45238426
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 45215918
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pent-4-enamide
CID 45236984
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 45170113
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
1-methyl-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-6-oxopyridazine-3-carboxamide
CID 42382294
N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]propanamide
CID 75927878
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
1-N,1-N-dimethyl-4-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]piperidine-1,4-dicarboxamide
CID 45243943
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 42593228

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide?
The IUPAC name of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide (CID 45238427) is N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide.
What is the SMILES notation for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide?
The canonical SMILES for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide is CC(C)Cc1ccc(CN2CCCC(NC(=O)C[n+]3cc(=O)o[nH]3)C2)cc1.
What is the InChIKey of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide?
The InChIKey is WHGGVJQDEQYHQO-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide?
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide has a molecular weight of 373.48 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(5-oxo-2H-oxadiazol-3-ium-3-yl)acetamide is sourced from PubChem (CID 45238427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).