(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate

C27H29N2O3+ — CID 75218268

IUPAC(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
SMILESC[N+]1(CC(=O)c2ccccc2)CCC(OC(=O)C(Nc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H29N2O3/c1-29(20-25(30)21-11-5-2-6-12-21)18-17-24(19-29)32-27(31)26(22-13-7-3-8-14-22)28-23-15-9-4-10-16-23/h2-16,24,26,28H,17-20H2,1H3/q+1
InChIKeyQKJOPBGSKFMKKP-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.48
Rot. Bonds8

About (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate

(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate (PubChem CID 75218268) has the molecular formula C27H29N2O3+ and a molecular weight of 429.54 g/mol. Its IUPAC name is (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate.

Molecular Properties

Compound Name(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
PubChem CID75218268
Molecular FormulaC27H29N2O3+
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
SMILESC[N+]1(CC(=O)c2ccccc2)CCC(OC(=O)C(Nc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H29N2O3/c1-29(20-25(30)21-11-5-2-6-12-21)18-17-24(19-29)32-27(31)26(22-13-7-3-8-14-22)28-23-15-9-4-10-16-23/h2-16,24,26,28H,17-20H2,1H3/q+1
InChIKeyQKJOPBGSKFMKKP-UHFFFAOYSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
CID 59401170
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828744
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
CID 75218266

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate?
The IUPAC name of (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate (CID 75218268) is (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate.
What is the SMILES notation for (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate?
The canonical SMILES for (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate is C[N+]1(CC(=O)c2ccccc2)CCC(OC(=O)C(Nc2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate?
The InChIKey is QKJOPBGSKFMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O3/c1-29(20-25(30)21-11-5-2-6-12-21)18-17-24(19-29)32-27(31)26(22-13-7-3-8-14-22)28-23-15-9-4-10-16-23/h2-16,24,26,28H,17-20H2,1H3/q+1.
What are the key properties of (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate?
(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate has a molecular weight of 429.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate is sourced from PubChem (CID 75218268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).