methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate

C24H30N2O4 — CID 169435732

IUPACmethyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate
SMILES[2H]c1c([2H])c([2H])c(CC[N+]2([O-])CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C24H30N2O4/c1-3-22(27)25(21-12-8-5-9-13-21)24(23(28)30-2)15-18-26(29,19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i4D,6D,7D,10D,11D
InChIKeyBFWPIZNHSVFOSV-BGCGZSDZSA-N
MW415.54 g/mol
LogP3.69
Rot. Bonds7

About methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate

methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate (PubChem CID 169435732) has the molecular formula C24H30N2O4 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate
PubChem CID169435732
Molecular FormulaC24H30N2O4
Molecular Weight415.54 g/mol
Exact Mass415.25
IUPAC Namemethyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate
SMILES[2H]c1c([2H])c([2H])c(CC[N+]2([O-])CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C24H30N2O4/c1-3-22(27)25(21-12-8-5-9-13-21)24(23(28)30-2)15-18-26(29,19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i4D,6D,7D,10D,11D
InChIKeyBFWPIZNHSVFOSV-BGCGZSDZSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 165365203
sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 173002379
methyl 1-(N-(2-hydroxyacetyl)anilino)cyclopropane-1-carboxylate
CID 20502742
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
methyl 1-(2-naphthalen-2-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014816
methyl 1-(2-naphthalen-1-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014814
methyl 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 19772583
2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 67588642
methyl 1-[2-(3-ethyl-2,4-dioxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14879904
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
CID 53341592
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873763

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate (CID 169435732) is methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate is [2H]c1c([2H])c([2H])c(CC[N+]2([O-])CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c([2H])c1[2H].
What is the InChIKey of methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate?
The InChIKey is BFWPIZNHSVFOSV-BGCGZSDZSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-22(27)25(21-12-8-5-9-13-21)24(23(28)30-2)15-18-26(29,19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i4D,6D,7D,10D,11D.
What are the key properties of methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate?
methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxido-1-[2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-4-(N-propanoylanilino)piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 169435732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).