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

C23H31N2O+ — CID 166129741

IUPACN-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CC[N+](C)(CCc2ccccc2)CC1
InChIInChI=1S/C23H31N2O/c1-3-23(26)24(21-12-8-5-9-13-21)22-15-18-25(2,19-16-22)17-14-20-10-6-4-7-11-20/h4-13,22H,3,14-19H2,1-2H3/q+1
InChIKeyVWUQUEBUSOZNPE-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.28
Rot. Bonds6

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

N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide (PubChem CID 166129741) has the molecular formula C23H31N2O+ and a molecular weight of 351.51 g/mol. Its IUPAC name is N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide
PubChem CID166129741
Molecular FormulaC23H31N2O+
Molecular Weight351.51 g/mol
Exact Mass351.24
IUPAC NameN-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CC[N+](C)(CCc2ccccc2)CC1
InChIInChI=1S/C23H31N2O/c1-3-23(26)24(21-12-8-5-9-13-21)22-15-18-25(2,19-16-22)17-14-20-10-6-4-7-11-20/h4-13,22H,3,14-19H2,1-2H3/q+1
InChIKeyVWUQUEBUSOZNPE-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
oxalic acid;N-phenyl-N-piperidin-4-ylpropanamide
CID 117065158
N-phenyl-N-[1-[(2S)-1-phenylpropan-2-yl]piperidin-4-yl]propanamide
CID 36689715
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-phenylpropanamide
CID 3081002
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide (CID 166129741) is N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CC[N+](C)(CCc2ccccc2)CC1.
What is the InChIKey of N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
The InChIKey is VWUQUEBUSOZNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2O/c1-3-23(26)24(21-12-8-5-9-13-21)22-15-18-25(2,19-16-22)17-14-20-10-6-4-7-11-20/h4-13,22H,3,14-19H2,1-2H3/q+1.
What are the key properties of N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide?
N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide has a molecular weight of 351.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 166129741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).