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

C16H23ClN2O2 — CID 174742092

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)15(20)21-19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyUGRZIVIRYMKYOI-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.96
Rot. Bonds3

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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174742092) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174742092
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)15(20)21-19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyUGRZIVIRYMKYOI-UHFFFAOYSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733919
[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174768401
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174567323
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113074562

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174742092) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is UGRZIVIRYMKYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2,3)15(20)21-19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 310.82 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174742092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).