1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone

C20H23ClN2O2 — CID 17174686

IUPAC1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCN(Cc3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-16-13-18(7-8-19(16)21)25-15-20(24)23-11-9-22(10-12-23)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyWCSBLOUCVCSWNM-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.37
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone

1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone (PubChem CID 17174686) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
PubChem CID17174686
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCN(Cc3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O2/c1-16-13-18(7-8-19(16)21)25-15-20(24)23-11-9-22(10-12-23)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyWCSBLOUCVCSWNM-UHFFFAOYSA-N
XLogP3.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 17249616
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
2-(4-chloro-3-methylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984605
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone (CID 17174686) is 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone is Cc1cc(OCC(=O)N2CCN(Cc3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone?
The InChIKey is WCSBLOUCVCSWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-16-13-18(7-8-19(16)21)25-15-20(24)23-11-9-22(10-12-23)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone has a molecular weight of 358.87 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone is sourced from PubChem (CID 17174686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).