2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H31N2O2+ — CID 3343220

IUPAC2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)C[NH+]3CC(C)OC(C)C3)c2C)cc1C
InChIInChI=1S/C22H30N2O2/c1-14-7-8-20(9-15(14)2)24-16(3)10-21(19(24)6)22(25)13-23-11-17(4)26-18(5)12-23/h7-10,17-18H,11-13H2,1-6H3/p+1
InChIKeySCVGOGGGELFEMJ-UHFFFAOYSA-O
MW355.50 g/mol
LogP2.59
Rot. Bonds4

About 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 3343220) has the molecular formula C22H31N2O2+ and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID3343220
Molecular FormulaC22H31N2O2+
Molecular Weight355.50 g/mol
Exact Mass355.24
IUPAC Name2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)C[NH+]3CC(C)OC(C)C3)c2C)cc1C
InChIInChI=1S/C22H30N2O2/c1-14-7-8-20(9-15(14)2)24-16(3)10-21(19(24)6)22(25)13-23-11-17(4)26-18(5)12-23/h7-10,17-18H,11-13H2,1-6H3/p+1
InChIKeySCVGOGGGELFEMJ-UHFFFAOYSA-O
XLogP2.59
TPSA35.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7345553
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone
CID 2242951
methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3263391
4-[3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 8004199
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047840
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047838
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276213
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9248894
2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
CID 45042535
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 3343220) is 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)C[NH+]3CC(C)OC(C)C3)c2C)cc1C.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is SCVGOGGGELFEMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O2/c1-14-7-8-20(9-15(14)2)24-16(3)10-21(19(24)6)22(25)13-23-11-17(4)26-18(5)12-23/h7-10,17-18H,11-13H2,1-6H3/p+1.
What are the key properties of 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 355.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 3343220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).