2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C21H35N3O4+2 — CID 8871473

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1OC
InChIInChI=1S/C21H33N3O4/c1-16-12-24(13-17(2)28-16)21(25)15-23-9-7-22(8-10-23)14-18-5-6-19(26-3)20(11-18)27-4/h5-6,11,16-17H,7-10,12-15H2,1-4H3/p+2/t16-,17+
InChIKeyLCFGFLZMTJEDAQ-CALCHBBNSA-P
MW393.53 g/mol
LogP-1.38
Rot. Bonds6

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 8871473) has the molecular formula C21H35N3O4+2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID8871473
Molecular FormulaC21H35N3O4+2
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1OC
InChIInChI=1S/C21H33N3O4/c1-16-12-24(13-17(2)28-16)21(25)15-23-9-7-22(8-10-23)14-18-5-6-19(26-3)20(11-18)27-4/h5-6,11,16-17H,7-10,12-15H2,1-4H3/p+2/t16-,17+
InChIKeyLCFGFLZMTJEDAQ-CALCHBBNSA-P
XLogP-1.38
TPSA56.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8829131
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8872002
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8871443
(2S,6S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95086958
N-[3-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 48568258
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8871753
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17407308
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8721262

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 8871473) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is COc1ccc(C[NH+]2CC[NH+](CC(=O)N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is LCFGFLZMTJEDAQ-CALCHBBNSA-P. The full InChI is InChI=1S/C21H33N3O4/c1-16-12-24(13-17(2)28-16)21(25)15-23-9-7-22(8-10-23)14-18-5-6-19(26-3)20(11-18)27-4/h5-6,11,16-17H,7-10,12-15H2,1-4H3/p+2/t16-,17+.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 393.53 g/mol, XLogP of -1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 8871473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).