[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate

C20H24ClN3O2 — CID 175287819

IUPAC[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-20(2,3)19(25)26-17-5-4-15(21)13-16(17)14-6-7-23-18(12-14)24-10-8-22-9-11-24/h4-7,12-13,22H,8-11H2,1-3H3
InChIKeyNVMWZMSBZUJEJH-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.76
Rot. Bonds3

About [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate

[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 175287819) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate
PubChem CID175287819
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-20(2,3)19(25)26-17-5-4-15(21)13-16(17)14-6-7-23-18(12-14)24-10-8-22-9-11-24/h4-7,12-13,22H,8-11H2,1-3H3
InChIKeyNVMWZMSBZUJEJH-UHFFFAOYSA-N
XLogP3.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate (CID 175287819) is [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1.
What is the InChIKey of [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is NVMWZMSBZUJEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-20(2,3)19(25)26-17-5-4-15(21)13-16(17)14-6-7-23-18(12-14)24-10-8-22-9-11-24/h4-7,12-13,22H,8-11H2,1-3H3.
What are the key properties of [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate?
[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 373.88 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175287819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).