1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C17H25ClN2O — CID 113074562

IUPAC1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O/c1-17(2,3)16(21)20-12-10-19(11-13-20)9-8-14-4-6-15(18)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyRLDWZDFWSNVYDX-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.07
Rot. Bonds3

About 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 113074562) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID113074562
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O/c1-17(2,3)16(21)20-12-10-19(11-13-20)9-8-14-4-6-15(18)7-5-14/h4-7H,8-13H2,1-3H3
InChIKeyRLDWZDFWSNVYDX-UHFFFAOYSA-N
XLogP3.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110358779
2-(4-chlorophenyl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 113074346
1-[2-(4-chlorophenyl)ethyl]-4-propylpiperazine
CID 70460835
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301
4-[2-(4-chlorophenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109898
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 113074560
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 113074562) is 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is RLDWZDFWSNVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-17(2,3)16(21)20-12-10-19(11-13-20)9-8-14-4-6-15(18)7-5-14/h4-7H,8-13H2,1-3H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 308.85 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 113074562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).