2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

C23H33N3O3 — CID 8871683

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1C
InChIInChI=1S/C23H33N3O3/c1-6-26-17(2)13-20(18(26)3)21(27)16-25-11-9-24(10-12-25)15-19-7-8-22(28-4)23(14-19)29-5/h7-8,13-14H,6,9-12,15-16H2,1-5H3
InChIKeyGFWSNTPHUGMRHJ-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.14
Rot. Bonds8

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 8871683) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID8871683
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1C
InChIInChI=1S/C23H33N3O3/c1-6-26-17(2)13-20(18(26)3)21(27)16-25-11-9-24(10-12-25)15-19-7-8-22(28-4)23(14-19)29-5/h7-8,13-14H,6,9-12,15-16H2,1-5H3
InChIKeyGFWSNTPHUGMRHJ-UHFFFAOYSA-N
XLogP3.14
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,4-dimethylpiperidin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62923985
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 33073903
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393709
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8694219
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 8872417
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8721129
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63609430
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073914
N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
methyl (2S,3S)-2-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylpentanoate
CID 8872122
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8721043

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 8871683) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)c1C.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is GFWSNTPHUGMRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-6-26-17(2)13-20(18(26)3)21(27)16-25-11-9-24(10-12-25)15-19-7-8-22(28-4)23(14-19)29-5/h7-8,13-14H,6,9-12,15-16H2,1-5H3.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 399.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8871683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).