[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate

C22H35N2O3+ — CID 156733770

IUPAC[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate
SMILESCCCC(=O)OC[N+]1(CCC)CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H34N2O3/c1-5-10-20(25)27-16-24(14-6-2)15-8-7-13-19(24)22(26)23-21-17(3)11-9-12-18(21)4/h9,11-12,19H,5-8,10,13-16H2,1-4H3/p+1/t19-,24?/m0/s1
InChIKeyWMZLIJWLMCHLRG-XGLRFROISA-O
MW375.53 g/mol
LogP4.32
Rot. Bonds8

About [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate

[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate (PubChem CID 156733770) has the molecular formula C22H35N2O3+ and a molecular weight of 375.53 g/mol. Its IUPAC name is [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate.

Molecular Properties

Compound Name[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate
PubChem CID156733770
Molecular FormulaC22H35N2O3+
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Name[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate
SMILESCCCC(=O)OC[N+]1(CCC)CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H34N2O3/c1-5-10-20(25)27-16-24(14-6-2)15-8-7-13-19(24)22(26)23-21-17(3)11-9-12-18(21)4/h9,11-12,19H,5-8,10,13-16H2,1-4H3/p+1/t19-,24?/m0/s1
InChIKeyWMZLIJWLMCHLRG-XGLRFROISA-O
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.32
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

methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
CID 171053660
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate
CID 142391564
2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate
CID 161119451
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate
CID 142391588
(2R)-N-(2,6-dimethylphenyl)-1-ethylpiperidine-2-carboxamide
CID 71421475
N-(2,6-dimethylphenyl)azepane-2-carboxamide
CID 64562214
N-(2,6-dimethylphenyl)-2-(hydroxymethyl)cyclohexane-1-carboxamide
CID 82121754
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
N-(2,6-dimethylphenyl)-2-[1-(formamidomethyl)-2-phenylazepan-1-ium-1-yl]acetamide
CID 155615738
[2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate
CID 153491191

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate?
The IUPAC name of [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate (CID 156733770) is [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate.
What is the SMILES notation for [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate?
The canonical SMILES for [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate is CCCC(=O)OC[N+]1(CCC)CCCC[C@H]1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate?
The InChIKey is WMZLIJWLMCHLRG-XGLRFROISA-O. The full InChI is InChI=1S/C22H34N2O3/c1-5-10-20(25)27-16-24(14-6-2)15-8-7-13-19(24)22(26)23-21-17(3)11-9-12-18(21)4/h9,11-12,19H,5-8,10,13-16H2,1-4H3/p+1/t19-,24?/m0/s1.
What are the key properties of [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate?
[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate has a molecular weight of 375.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate is sourced from PubChem (CID 156733770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).