methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate

C23H24ClN3O3 — CID 46431367

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H24ClN3O3/c1-30-23(29)22(19-7-9-20(24)10-8-19)27-14-12-26(13-15-27)21(28)11-6-17-2-4-18(16-25)5-3-17/h2-5,7-10,22H,6,11-15H2,1H3
InChIKeyZPEXPDLLQBVOOM-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.20
Rot. Bonds6

About methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate (PubChem CID 46431367) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate
PubChem CID46431367
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H24ClN3O3/c1-30-23(29)22(19-7-9-20(24)10-8-19)27-14-12-26(13-15-27)21(28)11-6-17-2-4-18(16-25)5-3-17/h2-5,7-10,22H,6,11-15H2,1H3
InChIKeyZPEXPDLLQBVOOM-UHFFFAOYSA-N
XLogP3.20
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063805
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
methyl 2-(4-chlorophenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 42885945
methyl 2-(4-chlorophenyl)-2-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetate
CID 78866443
methyl 2-(4-chlorophenyl)-2-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]acetate
CID 42958835
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide
CID 26002524
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
CID 46605113

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate (CID 46431367) is methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)CCc2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate?
The InChIKey is ZPEXPDLLQBVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-30-23(29)22(19-7-9-20(24)10-8-19)27-14-12-26(13-15-27)21(28)11-6-17-2-4-18(16-25)5-3-17/h2-5,7-10,22H,6,11-15H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate has a molecular weight of 425.92 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 46431367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).