4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid

C14H19N3O4 — CID 107877589

IUPAC4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCN(c2cc(C(=O)O)ccc2N)CC1
InChIInChI=1S/C14H19N3O4/c1-2-21-14(20)17-7-5-16(6-8-17)12-9-10(13(18)19)3-4-11(12)15/h3-4,9H,2,5-8,15H2,1H3,(H,18,19)
InChIKeyXRNOVMLJAKGITA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.25
Rot. Bonds3

About 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid

4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid (PubChem CID 107877589) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
PubChem CID107877589
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
SMILESCCOC(=O)N1CCN(c2cc(C(=O)O)ccc2N)CC1
InChIInChI=1S/C14H19N3O4/c1-2-21-14(20)17-7-5-16(6-8-17)12-9-10(13(18)19)3-4-11(12)15/h3-4,9H,2,5-8,15H2,1H3,(H,18,19)
InChIKeyXRNOVMLJAKGITA-UHFFFAOYSA-N
XLogP1.25
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-ethylpiperazin-1-yl)benzoate
CID 82785705
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The IUPAC name of 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid (CID 107877589) is 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid is CCOC(=O)N1CCN(c2cc(C(=O)O)ccc2N)CC1.
What is the InChIKey of 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
The InChIKey is XRNOVMLJAKGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-21-14(20)17-7-5-16(6-8-17)12-9-10(13(18)19)3-4-11(12)15/h3-4,9H,2,5-8,15H2,1H3,(H,18,19).
What are the key properties of 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid?
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 107877589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).