ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate

C15H23N3O2 — CID 82785705

IUPACethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCN(CC)CC2)c1
InChIInChI=1S/C15H23N3O2/c1-3-17-7-9-18(10-8-17)14-11-12(5-6-13(14)16)15(19)20-4-2/h5-6,11H,3-4,7-10,16H2,1-2H3
InChIKeyBQSGKGWVIISYJG-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.59
Rot. Bonds4

About ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate

ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate (PubChem CID 82785705) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
PubChem CID82785705
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nameethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCN(CC)CC2)c1
InChIInChI=1S/C15H23N3O2/c1-3-17-7-9-18(10-8-17)14-11-12(5-6-13(14)16)15(19)20-4-2/h5-6,11H,3-4,7-10,16H2,1-2H3
InChIKeyBQSGKGWVIISYJG-UHFFFAOYSA-N
XLogP1.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891843
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 82795590
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-(4-ethylpiperazin-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 17047082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate (CID 82785705) is ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate is CCOC(=O)c1ccc(N)c(N2CCN(CC)CC2)c1.
What is the InChIKey of ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate?
The InChIKey is BQSGKGWVIISYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-17-7-9-18(10-8-17)14-11-12(5-6-13(14)16)15(19)20-4-2/h5-6,11H,3-4,7-10,16H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate?
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate is sourced from PubChem (CID 82785705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).