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

C24H37N3O3+2 — CID 8997334

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3cc(C)ccc3OC)CC2)c1C
InChIInChI=1S/C24H35N3O3/c1-18-6-7-24(30-5)21(14-18)16-25-8-10-26(11-9-25)17-23(28)22-15-19(2)27(20(22)3)12-13-29-4/h6-7,14-15H,8-13,16-17H2,1-5H3/p+2
InChIKeyODEUBBUCYJWQIM-UHFFFAOYSA-P
MW415.58 g/mol
LogP0.23
Rot. Bonds9

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

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (PubChem CID 8997334) has the molecular formula C24H37N3O3+2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
PubChem CID8997334
Molecular FormulaC24H37N3O3+2
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3cc(C)ccc3OC)CC2)c1C
InChIInChI=1S/C24H35N3O3/c1-18-6-7-24(30-5)21(14-18)16-25-8-10-26(11-9-25)17-23(28)22-15-19(2)27(20(22)3)12-13-29-4/h6-7,14-15H,8-13,16-17H2,1-5H3/p+2
InChIKeyODEUBBUCYJWQIM-UHFFFAOYSA-P
XLogP0.23
TPSA49.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8972125
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ium-4-ylethanone
CID 9276085
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
methyl 5-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8997488
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
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
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997911
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 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) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)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-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is COCCn1c(C)cc(C(=O)C[NH+]2CC[NH+](Cc3cc(C)ccc3OC)CC2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is ODEUBBUCYJWQIM-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H35N3O3/c1-18-6-7-24(30-5)21(14-18)16-25-8-10-26(11-9-25)17-23(28)22-15-19(2)27(20(22)3)12-13-29-4/h6-7,14-15H,8-13,16-17H2,1-5H3/p+2.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 415.58 g/mol, XLogP of 0.23, 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-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 8997334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).