3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid

C21H23ClN2O3 — CID 122029240

IUPAC3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)CCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O3/c1-15-13-23(14-17-5-2-6-18(10-17)21(26)27)8-9-24(15)20(25)12-16-4-3-7-19(22)11-16/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,26,27)
InChIKeyQTPSCLQDTBZIGX-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.31
Rot. Bonds5

About 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid

3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 122029240) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
PubChem CID122029240
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(Cc2cccc(C(=O)O)c2)CCN1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O3/c1-15-13-23(14-17-5-2-6-18(10-17)21(26)27)8-9-24(15)20(25)12-16-4-3-7-19(22)11-16/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,26,27)
InChIKeyQTPSCLQDTBZIGX-UHFFFAOYSA-N
XLogP3.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
1-[4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpiperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 120903865
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 77185796
3-[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982000
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid (CID 122029240) is 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid is CC1CN(Cc2cccc(C(=O)O)c2)CCN1C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is QTPSCLQDTBZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-15-13-23(14-17-5-2-6-18(10-17)21(26)27)8-9-24(15)20(25)12-16-4-3-7-19(22)11-16/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,26,27).
What are the key properties of 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid?
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 386.88 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).