tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate

C17H22Cl2N2O3 — CID 22143020

IUPACtert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-17(2,3)24-16(23)21-8-6-20(7-9-21)11-15(22)13-5-4-12(18)10-14(13)19/h4-5,10H,6-9,11H2,1-3H3
InChIKeyOCRWQCNHCSHXTI-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 22143020) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID22143020
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Nametert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-17(2,3)24-16(23)21-8-6-20(7-9-21)11-15(22)13-5-4-12(18)10-14(13)19/h4-5,10H,6-9,11H2,1-3H3
InChIKeyOCRWQCNHCSHXTI-UHFFFAOYSA-N
XLogP3.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate 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

tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
[4-chloro-2-(2-chlorobenzoyl)phenyl]-[1-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethylidene]azanium
CID 145485298
tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 55832798
1-(2,4-dichlorophenyl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 43796259
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 158684764
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 78900235
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate (CID 22143020) is tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is OCRWQCNHCSHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-17(2,3)24-16(23)21-8-6-20(7-9-21)11-15(22)13-5-4-12(18)10-14(13)19/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 373.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 22143020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).