ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate

C13H19N3O4 — CID 106240841

IUPACethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCOCC(N)=O)c1
InChIInChI=1S/C13H19N3O4/c1-2-20-13(18)9-3-4-10(14)11(7-9)16-5-6-19-8-12(15)17/h3-4,7,16H,2,5-6,8,14H2,1H3,(H2,15,17)
InChIKeyYDJGHUPHQWTBGJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.36
Rot. Bonds8

About ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate

ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate (PubChem CID 106240841) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
PubChem CID106240841
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCOCC(N)=O)c1
InChIInChI=1S/C13H19N3O4/c1-2-20-13(18)9-3-4-10(14)11(7-9)16-5-6-19-8-12(15)17/h3-4,7,16H,2,5-6,8,14H2,1H3,(H2,15,17)
InChIKeyYDJGHUPHQWTBGJ-UHFFFAOYSA-N
XLogP0.36
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
4-amino-3-(2-ethoxyethylamino)-N-ethylbenzamide
CID 55190007
3-amino-4-[2-(2-amino-2-oxoethoxy)ethylamino]-N-methylbenzamide
CID 106234375
4-amino-3-(3-ethoxypropylamino)benzamide
CID 63355784
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
CID 106407389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate (CID 106240841) is ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate is CCOC(=O)c1ccc(N)c(NCCOCC(N)=O)c1.
What is the InChIKey of ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate?
The InChIKey is YDJGHUPHQWTBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-20-13(18)9-3-4-10(14)11(7-9)16-5-6-19-8-12(15)17/h3-4,7,16H,2,5-6,8,14H2,1H3,(H2,15,17).
What are the key properties of ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate?
ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate has a molecular weight of 281.31 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate is sourced from PubChem (CID 106240841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).