4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate

C16H23N3O4 — CID 174950585

IUPAC4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCCN2CCNCC2)c(N)c1
InChIInChI=1S/C16H23N3O4/c1-2-22-15(20)12-3-4-13(14(17)11-12)16(21)23-10-9-19-7-5-18-6-8-19/h3-4,11,18H,2,5-10,17H2,1H3
InChIKeyVFSPAOUZURNKFP-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.51
Rot. Bonds6

About 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate

4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate (PubChem CID 174950585) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate
PubChem CID174950585
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCCN2CCNCC2)c(N)c1
InChIInChI=1S/C16H23N3O4/c1-2-22-15(20)12-3-4-13(14(17)11-12)16(21)23-10-9-19-7-5-18-6-8-19/h3-4,11,18H,2,5-10,17H2,1H3
InChIKeyVFSPAOUZURNKFP-UHFFFAOYSA-N
XLogP0.51
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
1-(3-amino-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064900
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
CID 174331907
1-(3-amino-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064899
2-morpholin-4-ylethyl 3-amino-4-methoxybenzoate
CID 61321668
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
1-(2-methyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264527
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate (CID 174950585) is 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCCN2CCNCC2)c(N)c1.
What is the InChIKey of 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate?
The InChIKey is VFSPAOUZURNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-22-15(20)12-3-4-13(14(17)11-12)16(21)23-10-9-19-7-5-18-6-8-19/h3-4,11,18H,2,5-10,17H2,1H3.
What are the key properties of 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate?
4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate has a molecular weight of 321.38 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate is sourced from PubChem (CID 174950585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).