N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide

C22H28N2O2 — CID 27282486

IUPACN-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CC[N+]([O-])(CCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-2-22(25)23(20-11-7-4-8-12-20)21-14-17-24(26,18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChIKeyRYSCOBQROPDNKR-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.15
Rot. Bonds6

About N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide

N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide (PubChem CID 27282486) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide
PubChem CID27282486
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC NameN-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CC[N+]([O-])(CCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-2-22(25)23(20-11-7-4-8-12-20)21-14-17-24(26,18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChIKeyRYSCOBQROPDNKR-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide (CID 27282486) is N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CC[N+]([O-])(CCc2ccccc2)CC1.
What is the InChIKey of N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
The InChIKey is RYSCOBQROPDNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-22(25)23(20-11-7-4-8-12-20)21-14-17-24(26,18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3.
What are the key properties of N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide has a molecular weight of 352.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxido-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 27282486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).