1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone

C23H35N3O3+2 — CID 9130250

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C23H33N3O3/c1-18-15-22(19(2)26(18)13-14-28-3)23(27)17-25-11-9-24(10-12-25)16-20-5-7-21(29-4)8-6-20/h5-8,15H,9-14,16-17H2,1-4H3/p+2
InChIKeyFYUNBTVHBFRGTR-UHFFFAOYSA-P
MW401.55 g/mol
LogP-0.07
Rot. Bonds9

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (PubChem CID 9130250) has the molecular formula C23H35N3O3+2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
PubChem CID9130250
Molecular FormulaC23H35N3O3+2
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C
InChIInChI=1S/C23H33N3O3/c1-18-15-22(19(2)26(18)13-14-28-3)23(27)17-25-11-9-24(10-12-25)16-20-5-7-21(29-4)8-6-20/h5-8,15H,9-14,16-17H2,1-4H3/p+2
InChIKeyFYUNBTVHBFRGTR-UHFFFAOYSA-P
XLogP-0.07
TPSA49.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9130721
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8997334
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9130502
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-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
CID 9276085
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952215
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7598945
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 56527285
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8861628

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (CID 9130250) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is COCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3ccc(OC)cc3)CC2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is FYUNBTVHBFRGTR-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H33N3O3/c1-18-15-22(19(2)26(18)13-14-28-3)23(27)17-25-11-9-24(10-12-25)16-20-5-7-21(29-4)8-6-20/h5-8,15H,9-14,16-17H2,1-4H3/p+2.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 401.55 g/mol, XLogP of -0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 9130250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).