ethyl 2-(4-tritylpiperazin-1-yl)acetate

C27H30N2O2 — CID 10158732

IUPACethyl 2-(4-tritylpiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c1-2-31-26(30)22-28-18-20-29(21-19-28)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17H,2,18-22H2,1H3
InChIKeyJIRRKLWAJIDVTB-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.16
Rot. Bonds7

About ethyl 2-(4-tritylpiperazin-1-yl)acetate

ethyl 2-(4-tritylpiperazin-1-yl)acetate (PubChem CID 10158732) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 2-(4-tritylpiperazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-tritylpiperazin-1-yl)acetate
PubChem CID10158732
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Nameethyl 2-(4-tritylpiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c1-2-31-26(30)22-28-18-20-29(21-19-28)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17H,2,18-22H2,1H3
InChIKeyJIRRKLWAJIDVTB-UHFFFAOYSA-N
XLogP4.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 2-(4-tritylpiperazin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
CID 126752608
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate
CID 65422298
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125
ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 68765147
ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate
CID 10694513
ethyl 2-(azocan-1-yl)acetate
CID 25219274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tritylpiperazin-1-yl)acetate?
The IUPAC name of ethyl 2-(4-tritylpiperazin-1-yl)acetate (CID 10158732) is ethyl 2-(4-tritylpiperazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-tritylpiperazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-tritylpiperazin-1-yl)acetate is CCOC(=O)CN1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-tritylpiperazin-1-yl)acetate?
The InChIKey is JIRRKLWAJIDVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-2-31-26(30)22-28-18-20-29(21-19-28)27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17H,2,18-22H2,1H3.
What are the key properties of ethyl 2-(4-tritylpiperazin-1-yl)acetate?
ethyl 2-(4-tritylpiperazin-1-yl)acetate has a molecular weight of 414.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tritylpiperazin-1-yl)acetate is sourced from PubChem (CID 10158732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).