methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate

C17H25ClN2O2 — CID 120846877

IUPACmethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCN1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,16(21)22-3)7-9-20-10-8-19-12-15(20)13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12H2,1-3H3
InChIKeyJZCZUMNHZOKSQH-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.88
Rot. Bonds5

About methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate

methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate (PubChem CID 120846877) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate
PubChem CID120846877
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Namemethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCN1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,16(21)22-3)7-9-20-10-8-19-12-15(20)13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12H2,1-3H3
InChIKeyJZCZUMNHZOKSQH-UHFFFAOYSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate with MolForge

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Related Compounds

3-[2-(3-chlorophenyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 120770777
3-[2-(3-chlorophenyl)piperazin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 120771094
N-butan-2-yl-2-[2-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 120770817
2-[2-(3-chlorophenyl)piperazin-1-yl]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 120771238
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-methoxypropan-1-one
CID 120803481
2-[2-(3-chlorophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 120770819
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
N-(4-acetamidophenyl)-2-[2-(3-chlorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120770889
N-benzyl-2-[2-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 120771028
1-but-3-enyl-2-(3-chlorophenyl)piperazine;hydrochloride
CID 120771105
methyl 2,2-dimethyl-4-(2-methylpiperazin-1-yl)butanoate;hydrochloride
CID 120837084
2-[2-(3-chlorophenyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 120771204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate (CID 120846877) is methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCN1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate?
The InChIKey is JZCZUMNHZOKSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-17(2,16(21)22-3)7-9-20-10-8-19-12-15(20)13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12H2,1-3H3.
What are the key properties of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate?
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate has a molecular weight of 324.85 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 120846877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).