methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate

C31H35N2O5+ — CID 118020943

IUPACmethyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.COC(=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H22NO3.C14H13NO2/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-17-14(16)11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-6,15,17H,7-12H2,1H3;2-10,15H,1H3/q+1;
InChIKeyTVTDQEMTLYTLGQ-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.26
Rot. Bonds7

About methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate

methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate (PubChem CID 118020943) has the molecular formula C31H35N2O5+ and a molecular weight of 515.63 g/mol. Its IUPAC name is methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate.

Molecular Properties

Compound Namemethyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
PubChem CID118020943
Molecular FormulaC31H35N2O5+
Molecular Weight515.63 g/mol
Exact Mass515.25
IUPAC Namemethyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
SMILESCC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.COC(=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H22NO3.C14H13NO2/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-17-14(16)11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-6,15,17H,7-12H2,1H3;2-10,15H,1H3/q+1;
InChIKeyTVTDQEMTLYTLGQ-UHFFFAOYSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
CID 87463870
3-fluoro-N-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;bromide
CID 87461586
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate;N-phenylthiophen-2-amine;bromide
CID 87463403
4-methyl-2-phenylaniline;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
CID 118020827
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate
CID 118460725
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
methyl 2-[[3-oxo-3-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylpropyl]amino]benzoate
CID 89053285
[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
CID 87463277
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
CID 59401170
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818

Frequently Asked Questions

What is the IUPAC name of methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
The IUPAC name of methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate (CID 118020943) is methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate.
What is the SMILES notation for methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
The canonical SMILES for methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate is CC(=O)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.COC(=O)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
The InChIKey is TVTDQEMTLYTLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3.C14H13NO2/c1-13(19)21-17-12-18(9-7-15(17)8-10-18)11-16(20)14-5-3-2-4-6-14;1-17-14(16)11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-6,15,17H,7-12H2,1H3;2-10,15H,1H3/q+1;.
What are the key properties of methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate?
methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate has a molecular weight of 515.63 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate is sourced from PubChem (CID 118020943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).