4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one

C17H23ClN2O3 — CID 108569907

IUPAC4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)CCCCl)CC2)cc1
InChIInChI=1S/C17H23ClN2O3/c1-14-4-6-15(7-5-14)23-13-17(22)20-11-9-19(10-12-20)16(21)3-2-8-18/h4-7H,2-3,8-13H2,1H3
InChIKeyKIQHUSKERAYSHZ-UHFFFAOYSA-N
MW338.83 g/mol
LogP2.06
Rot. Bonds6

About 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one

4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one (PubChem CID 108569907) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
PubChem CID108569907
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Name4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)CCCCl)CC2)cc1
InChIInChI=1S/C17H23ClN2O3/c1-14-4-6-15(7-5-14)23-13-17(22)20-11-9-19(10-12-20)16(21)3-2-8-18/h4-7H,2-3,8-13H2,1H3
InChIKeyKIQHUSKERAYSHZ-UHFFFAOYSA-N
XLogP2.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108569908
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2,2,2-trifluoro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533453
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
2-[4-(4-methylphenyl)phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31686501
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one (CID 108569907) is 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one is Cc1ccc(OCC(=O)N2CCN(C(=O)CCCCl)CC2)cc1.
What is the InChIKey of 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is KIQHUSKERAYSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-14-4-6-15(7-5-14)23-13-17(22)20-11-9-19(10-12-20)16(21)3-2-8-18/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 338.83 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108569907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).