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

C17H23N3O4 — CID 108531030

IUPACethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H23N3O4/c1-4-24-17(23)20-9-7-19(8-10-20)16(22)15(21)18-14-11-12(2)5-6-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyAPZNUEXGHBHPGI-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.54
Rot. Bonds2

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

ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 108531030) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID108531030
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nameethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H23N3O4/c1-4-24-17(23)20-9-7-19(8-10-20)16(22)15(21)18-14-11-12(2)5-6-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
InChIKeyAPZNUEXGHBHPGI-UHFFFAOYSA-N
XLogP1.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
CID 171154401
ethyl 4-[2-(2,4-dichloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108502954
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
N-(2,5-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902723
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
ethyl 4-[6-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352809
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829
ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194137
ethyl 4-[[6-[(2,5-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194100
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965347
2-[4-(2-aminoethyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-oxoacetamide
CID 108515529

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate (CID 108531030) is ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is APZNUEXGHBHPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-4-24-17(23)20-9-7-19(8-10-20)16(22)15(21)18-14-11-12(2)5-6-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,18,21).
What are the key properties of ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108531030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).