(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane

C22H31N2O2+ — CID 157204595

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
SMILESC.C[N+]1(C)CCC(OC(=O)C(Nc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H27N2O2.CH4/c1-23(2)15-13-19(14-16-23)25-21(24)20(17-9-5-3-6-10-17)22-18-11-7-4-8-12-18;/h3-12,19-20,22H,13-16H2,1-2H3;1H4/q+1;
InChIKeyAREXPIQCSSTNMB-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.26
Rot. Bonds5

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane

(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane (PubChem CID 157204595) has the molecular formula C22H31N2O2+ and a molecular weight of 355.50 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
PubChem CID157204595
Molecular FormulaC22H31N2O2+
Molecular Weight355.50 g/mol
Exact Mass355.24
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
SMILESC.C[N+]1(C)CCC(OC(=O)C(Nc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H27N2O2.CH4/c1-23(2)15-13-19(14-16-23)25-21(24)20(17-9-5-3-6-10-17)22-18-11-7-4-8-12-18;/h3-12,19-20,22H,13-16H2,1-2H3;1H4/q+1;
InChIKeyAREXPIQCSSTNMB-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.26
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-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
CID 75218268
(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
CID 91041192
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 46841968
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
CID 126960149
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
2-anilino-2-phenylacetamide;ethane
CID 142824395
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87395319
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
[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
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide
CID 66605372

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane (CID 157204595) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane is C.C[N+]1(C)CCC(OC(=O)C(Nc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane?
The InChIKey is AREXPIQCSSTNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O2.CH4/c1-23(2)15-13-19(14-16-23)25-21(24)20(17-9-5-3-6-10-17)22-18-11-7-4-8-12-18;/h3-12,19-20,22H,13-16H2,1-2H3;1H4/q+1;.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane has a molecular weight of 355.50 g/mol, XLogP of 4.26, 5 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) 2-anilino-2-phenylacetate;methane is sourced from PubChem (CID 157204595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).