[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide

C25H33BrN2O3 — CID 155100276

IUPAC[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
SMILESCCC(=O)OC1CCC[N+](CC(=O)Nc2c(C)cccc2C)(Cc2ccccc2)C1.[Br-]
InChIInChI=1S/C25H32N2O3.BrH/c1-4-24(29)30-22-14-9-15-27(17-22,16-21-12-6-5-7-13-21)18-23(28)26-25-19(2)10-8-11-20(25)3;/h5-8,10-13,22H,4,9,14-18H2,1-3H3;1H
InChIKeyXXZBDDXQVRGVLI-UHFFFAOYSA-N
MW489.45 g/mol
LogP1.38
Rot. Bonds7

About [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide

[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide (PubChem CID 155100276) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide.

Molecular Properties

Compound Name[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
PubChem CID155100276
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
SMILESCCC(=O)OC1CCC[N+](CC(=O)Nc2c(C)cccc2C)(Cc2ccccc2)C1.[Br-]
InChIInChI=1S/C25H32N2O3.BrH/c1-4-24(29)30-22-14-9-15-27(17-22,16-21-12-6-5-7-13-21)18-23(28)26-25-19(2)10-8-11-20(25)3;/h5-8,10-13,22H,4,9,14-18H2,1-3H3;1H
InChIKeyXXZBDDXQVRGVLI-UHFFFAOYSA-N
XLogP1.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 51.38
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

2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
CID 159532342
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide?
The IUPAC name of [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide (CID 155100276) is [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide.
What is the SMILES notation for [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide?
The canonical SMILES for [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide is CCC(=O)OC1CCC[N+](CC(=O)Nc2c(C)cccc2C)(Cc2ccccc2)C1.[Br-].
What is the InChIKey of [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide?
The InChIKey is XXZBDDXQVRGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3.BrH/c1-4-24(29)30-22-14-9-15-27(17-22,16-21-12-6-5-7-13-21)18-23(28)26-25-19(2)10-8-11-20(25)3;/h5-8,10-13,22H,4,9,14-18H2,1-3H3;1H.
What are the key properties of [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide?
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide has a molecular weight of 489.45 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide is sourced from PubChem (CID 155100276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).