3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one

C18H25ClN2O3 — CID 108569908

IUPAC3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)cc1
InChIInChI=1S/C18H25ClN2O3/c1-14-4-6-15(7-5-14)24-12-16(22)20-8-10-21(11-9-20)17(23)18(2,3)13-19/h4-7H,8-13H2,1-3H3
InChIKeyAKROILLUJYXYHB-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.31
Rot. Bonds5

About 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 108569908) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one
PubChem CID108569908
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)cc1
InChIInChI=1S/C18H25ClN2O3/c1-14-4-6-15(7-5-14)24-12-16(22)20-8-10-21(11-9-20)17(23)18(2,3)13-19/h4-7H,8-13H2,1-3H3
InChIKeyAKROILLUJYXYHB-UHFFFAOYSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.31
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

3-chloro-2,2-dimethyl-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568838
3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568061
2,2,2-trifluoro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533453
4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108569907
2-methyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 110346414
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120848140
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572
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
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one (CID 108569908) is 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one is Cc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is AKROILLUJYXYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-14-4-6-15(7-5-14)24-12-16(22)20-8-10-21(11-9-20)17(23)18(2,3)13-19/h4-7H,8-13H2,1-3H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 352.86 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108569908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).