ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate

C17H24ClN3O3 — CID 109003879

IUPACethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNc2c(C)cc(C)cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-7-5-20(6-8-21)15(22)11-19-16-13(3)9-12(2)10-14(16)18/h9-10,19H,4-8,11H2,1-3H3
InChIKeyUSUBILGRXMZBLR-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.67
Rot. Bonds4

About ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 109003879) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate
PubChem CID109003879
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nameethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNc2c(C)cc(C)cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-7-5-20(6-8-21)15(22)11-19-16-13(3)9-12(2)10-14(16)18/h9-10,19H,4-8,11H2,1-3H3
InChIKeyUSUBILGRXMZBLR-UHFFFAOYSA-N
XLogP2.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8931888
2-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002242
ethyl 4-[2-(2-ethyl-6-methylanilino)acetyl]piperazine-1-carboxylate
CID 109003865
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperazine-1-carboxylate;hydrochloride
CID 3066137
ethyl 4-[2-[(2-chlorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2622961
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
2-(2-chloro-4,6-dimethylanilino)-N-cyclopentylacetamide
CID 108993493
2-(2-chloro-4,6-dimethylanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007328
3-(2-chloro-4,6-dimethylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027257
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate (CID 109003879) is ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNc2c(C)cc(C)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is USUBILGRXMZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-4-24-17(23)21-7-5-20(6-8-21)15(22)11-19-16-13(3)9-12(2)10-14(16)18/h9-10,19H,4-8,11H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chloro-4,6-dimethylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 109003879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).