ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium

C22H39N2O2+ — CID 155693222

IUPACethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium
SMILESCC.CCC[N+](C)(CC)C1CCCN(c2c(C)cc(OC)cc2C)C1=O
InChIInChI=1S/C20H33N2O2.C2H6/c1-7-12-22(5,8-2)18-10-9-11-21(20(18)23)19-15(3)13-17(24-6)14-16(19)4;1-2/h13-14,18H,7-12H2,1-6H3;1-2H3/q+1;
InChIKeyNDBUPYQKLSMNER-UHFFFAOYSA-N
MW363.57 g/mol
LogP4.71
Rot. Bonds6

About ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium

ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium (PubChem CID 155693222) has the molecular formula C22H39N2O2+ and a molecular weight of 363.57 g/mol. Its IUPAC name is ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium.

Molecular Properties

Compound Nameethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium
PubChem CID155693222
Molecular FormulaC22H39N2O2+
Molecular Weight363.57 g/mol
Exact Mass363.30
IUPAC Nameethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium
SMILESCC.CCC[N+](C)(CC)C1CCCN(c2c(C)cc(OC)cc2C)C1=O
InChIInChI=1S/C20H33N2O2.C2H6/c1-7-12-22(5,8-2)18-10-9-11-21(20(18)23)19-15(3)13-17(24-6)14-16(19)4;1-2/h13-14,18H,7-12H2,1-6H3;1-2H3/q+1;
InChIKeyNDBUPYQKLSMNER-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-2,6-dimethylphenyl)-3-methylpiperidin-2-one;yttrium
CID 158558111
ethyl-[1-(4-fluoro-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-dimethylazanium;yttrium
CID 158394261
3-(1-ethylpyrrolidin-1-ium-1-yl)-1-(4-methoxy-2,6-dimethylphenyl)pyrrolidin-2-one;toluene;yttrium
CID 159339511
[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium
CID 155692435
1-(4-chloro-2,6-dimethylphenyl)-3-(1-ethylpiperidin-1-ium-1-yl)piperidin-2-one
CID 158950032
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
1-(4-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 25155815
1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
CID 158665564
2-(6-methoxy-1,8-dimethyl-3,4-dihydro-2H-quinolin-2-yl)-N-methylethanamine
CID 84633230
(2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7315028
1-(4-methoxy-2,6-dimethylphenyl)-7-methyl-5-propyl-2,4-dihydropyrimido[4,5-d][1,3]oxazine
CID 91298589
1-(4-methoxy-2,6-dimethylphenyl)piperazine
CID 67282649

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium?
The IUPAC name of ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium (CID 155693222) is ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium.
What is the SMILES notation for ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium?
The canonical SMILES for ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium is CC.CCC[N+](C)(CC)C1CCCN(c2c(C)cc(OC)cc2C)C1=O.
What is the InChIKey of ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium?
The InChIKey is NDBUPYQKLSMNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O2.C2H6/c1-7-12-22(5,8-2)18-10-9-11-21(20(18)23)19-15(3)13-17(24-6)14-16(19)4;1-2/h13-14,18H,7-12H2,1-6H3;1-2H3/q+1;.
What are the key properties of ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium?
ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium has a molecular weight of 363.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl-[1-(4-methoxy-2,6-dimethylphenyl)-2-oxopiperidin-3-yl]-methyl-propylazanium is sourced from PubChem (CID 155693222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).