(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate

C22H29N2O2+ — CID 91041192

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
SMILESC[N+]1(C)CCC(OC(=O)C(CNc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N2O2/c1-24(2)15-13-20(14-16-24)26-22(25)21(18-9-5-3-6-10-18)17-23-19-11-7-4-8-12-19/h3-12,20-21,23H,13-17H2,1-2H3/q+1
InChIKeyFUHFBYQPAWMVQJ-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.66
Rot. Bonds6

About (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate (PubChem CID 91041192) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
PubChem CID91041192
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
SMILESC[N+]1(C)CCC(OC(=O)C(CNc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N2O2/c1-24(2)15-13-20(14-16-24)26-22(25)21(18-9-5-3-6-10-18)17-23-19-11-7-4-8-12-19/h3-12,20-21,23H,13-17H2,1-2H3/q+1
InChIKeyFUHFBYQPAWMVQJ-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
CID 157204595
[(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate
CID 88875763
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
CID 126960149
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
CID 56610032
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
methyl 3-(3-chloroanilino)-2-phenylpropanoate
CID 64565623
(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
CID 75218268
[(1R,3R,6R)-9-methyl-9-azabicyclo[4.2.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 98052117

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate (CID 91041192) is (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate is C[N+]1(C)CCC(OC(=O)C(CNc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate?
The InChIKey is FUHFBYQPAWMVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O2/c1-24(2)15-13-20(14-16-24)26-22(25)21(18-9-5-3-6-10-18)17-23-19-11-7-4-8-12-19/h3-12,20-21,23H,13-17H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate has a molecular weight of 353.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate is sourced from PubChem (CID 91041192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).