2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C20H27ClN3O+ — CID 2452365

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)c2cc(C)n(C)c2C)CC1
InChIInChI=1S/C20H26ClN3O/c1-14-5-6-17(21)12-19(14)24-9-7-23(8-10-24)13-20(25)18-11-15(2)22(4)16(18)3/h5-6,11-12H,7-10,13H2,1-4H3/p+1
InChIKeyCXHDGCULFUNYHI-UHFFFAOYSA-O
MW360.91 g/mol
LogP2.19
Rot. Bonds4

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2452365) has the molecular formula C20H27ClN3O+ and a molecular weight of 360.91 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2452365
Molecular FormulaC20H27ClN3O+
Molecular Weight360.91 g/mol
Exact Mass360.18
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)c2cc(C)n(C)c2C)CC1
InChIInChI=1S/C20H26ClN3O/c1-14-5-6-17(21)12-19(14)24-9-7-23(8-10-24)13-20(25)18-11-15(2)22(4)16(18)3/h5-6,11-12H,7-10,13H2,1-4H3/p+1
InChIKeyCXHDGCULFUNYHI-UHFFFAOYSA-O
XLogP2.19
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7417555
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276177
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8591211
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917367
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 8591407
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8591327
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8692264
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8591193
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 8591052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2452365) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)c2cc(C)n(C)c2C)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is CXHDGCULFUNYHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClN3O/c1-14-5-6-17(21)12-19(14)24-9-7-23(8-10-24)13-20(25)18-11-15(2)22(4)16(18)3/h5-6,11-12H,7-10,13H2,1-4H3/p+1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 360.91 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2452365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).