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

C20H26BrN2O2+ — CID 2242951

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone
SMILESCc1cc(C(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O2/c1-13-9-19(16(4)23(13)18-7-5-17(21)6-8-18)20(24)12-22-10-14(2)25-15(3)11-22/h5-9,14-15H,10-12H2,1-4H3/p+1/t14-,15-/m1/s1
InChIKeyLDVRHZMPPATZTO-HUUCEWRRSA-O
MW406.34 g/mol
LogP2.73
Rot. Bonds4

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

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone (PubChem CID 2242951) has the molecular formula C20H26BrN2O2+ and a molecular weight of 406.34 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone
PubChem CID2242951
Molecular FormulaC20H26BrN2O2+
Molecular Weight406.34 g/mol
Exact Mass405.12
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone
SMILESCc1cc(C(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O2/c1-13-9-19(16(4)23(13)18-7-5-17(21)6-8-18)20(24)12-22-10-14(2)25-15(3)11-22/h5-9,14-15H,10-12H2,1-4H3/p+1/t14-,15-/m1/s1
InChIKeyLDVRHZMPPATZTO-HUUCEWRRSA-O
XLogP2.73
TPSA35.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.73
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-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3343220
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7345553
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
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9248894
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
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 2402814
1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide
CID 119453825

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone (CID 2242951) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone is Cc1cc(C(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone?
The InChIKey is LDVRHZMPPATZTO-HUUCEWRRSA-O. The full InChI is InChI=1S/C20H25BrN2O2/c1-13-9-19(16(4)23(13)18-7-5-17(21)6-8-18)20(24)12-22-10-14(2)25-15(3)11-22/h5-9,14-15H,10-12H2,1-4H3/p+1/t14-,15-/m1/s1.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone has a molecular weight of 406.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethanone is sourced from PubChem (CID 2242951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).