1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride

C20H28Cl3N3O3 — CID 10115782

IUPAC1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2CO)C1.Cl
InChIInChI=1S/C20H27Cl2N3O3.ClH/c1-14(27)23-7-8-25(17(11-23)12-24-6-2-3-16(24)13-26)20(28)10-15-4-5-18(21)19(22)9-15;/h4-5,9,16-17,26H,2-3,6-8,10-13H2,1H3;1H
InChIKeyMPLLWFJENAQSSM-UHFFFAOYSA-N
MW464.82 g/mol
LogP2.47
Rot. Bonds5

About 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride

1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride (PubChem CID 10115782) has the molecular formula C20H28Cl3N3O3 and a molecular weight of 464.82 g/mol. Its IUPAC name is 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
PubChem CID10115782
Molecular FormulaC20H28Cl3N3O3
Molecular Weight464.82 g/mol
Exact Mass463.12
IUPAC Name1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
SMILESCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2CO)C1.Cl
InChIInChI=1S/C20H27Cl2N3O3.ClH/c1-14(27)23-7-8-25(17(11-23)12-24-6-2-3-16(24)13-26)20(28)10-15-4-5-18(21)19(22)9-15;/h4-5,9,16-17,26H,2-3,6-8,10-13H2,1H3;1H
InChIKeyMPLLWFJENAQSSM-UHFFFAOYSA-N
XLogP2.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.82
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[4-acetyl-1-[2-(3,4-dichlorophenyl)acetyl]piperazin-2-yl]methyl]pyrrolidin-2-yl] 2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 10122149
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 18394530
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride (CID 10115782) is 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride is CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2CO)C1.Cl.
What is the InChIKey of 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
The InChIKey is MPLLWFJENAQSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O3.ClH/c1-14(27)23-7-8-25(17(11-23)12-24-6-2-3-16(24)13-26)20(28)10-15-4-5-18(21)19(22)9-15;/h4-5,9,16-17,26H,2-3,6-8,10-13H2,1H3;1H.
What are the key properties of 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride has a molecular weight of 464.82 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 10115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).