ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate

C16H21Cl2N3O3 — CID 109029198

IUPACethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3/c1-2-24-16(23)21-10-8-20(9-11-21)7-6-14(22)19-13-5-3-4-12(17)15(13)18/h3-5H,2,6-11H2,1H3,(H,19,22)
InChIKeyVITBFXBSAAJTJN-UHFFFAOYSA-N
MW374.27 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 109029198) has the molecular formula C16H21Cl2N3O3 and a molecular weight of 374.27 g/mol. Its IUPAC name is ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID109029198
Molecular FormulaC16H21Cl2N3O3
Molecular Weight374.27 g/mol
Exact Mass373.10
IUPAC Nameethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3/c1-2-24-16(23)21-10-8-20(9-11-21)7-6-14(22)19-13-5-3-4-12(17)15(13)18/h3-5H,2,6-11H2,1H3,(H,19,22)
InChIKeyVITBFXBSAAJTJN-UHFFFAOYSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 110864352
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
N-(2,3-dichlorophenyl)-3-(4-formylpiperazin-1-yl)propanamide
CID 109018090
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
CID 109029204
ethyl 4-[[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]acetyl]amino]piperidine-1-carboxylate
CID 3586472
ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
CID 27154139
ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
CID 171154401
3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
CID 171154314
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
CID 109029182
N-(2,3-dichlorophenyl)-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 87017466
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 109029198) is ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is VITBFXBSAAJTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3/c1-2-24-16(23)21-10-8-20(9-11-21)7-6-14(22)19-13-5-3-4-12(17)15(13)18/h3-5H,2,6-11H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 374.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).