ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate

C18H27N3O3 — CID 704272

IUPACethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C18H27N3O3/c1-4-24-18(23)21-11-9-20(10-12-21)8-7-17(22)19-16-13-14(2)5-6-15(16)3/h5-6,13H,4,7-12H2,1-3H3,(H,19,22)
InChIKeyQABDAZBWKRBAOZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.41
Rot. Bonds5

About ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 704272) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID704272
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C18H27N3O3/c1-4-24-18(23)21-11-9-20(10-12-21)8-7-17(22)19-16-13-14(2)5-6-15(16)3/h5-6,13H,4,7-12H2,1-3H3,(H,19,22)
InChIKeyQABDAZBWKRBAOZ-UHFFFAOYSA-N
XLogP2.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Ethyl 4-(3-((3,4-difluorophenyl)amino)-3-oxopropyl)piperazine-1-carboxylate
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Cyclobutyl-[4-(2,5-dimethyl-phenyl)-piperazin-1-yl]-methanone
CID 898213
4-Morpholineacetamide, N-(2-methylphenyl)-, monohydrochloride
CID 2827840
N-tert-butyl-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide
CID 648838
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 771783
N-(4-fluorophenyl)-3-[4-(2-methylphenyl)piperazin-1-yl]propanamide
CID 719495
N-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 719536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 704272) is ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is QABDAZBWKRBAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-24-18(23)21-11-9-20(10-12-21)8-7-17(22)19-16-13-14(2)5-6-15(16)3/h5-6,13H,4,7-12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 704272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).