ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate

C13H19N3O3 — CID 112578138

IUPACethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
SMILESCCOC(=O)c1cccc(N)c1NCCNC(C)=O
InChIInChI=1S/C13H19N3O3/c1-3-19-13(18)10-5-4-6-11(14)12(10)16-8-7-15-9(2)17/h4-6,16H,3,7-8,14H2,1-2H3,(H,15,17)
InChIKeyDXSIMOCFYUXNOI-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.99
Rot. Bonds6

About ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate

ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate (PubChem CID 112578138) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate.

Molecular Properties

Compound Nameethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
PubChem CID112578138
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
SMILESCCOC(=O)c1cccc(N)c1NCCNC(C)=O
InChIInChI=1S/C13H19N3O3/c1-3-19-13(18)10-5-4-6-11(14)12(10)16-8-7-15-9(2)17/h4-6,16H,3,7-8,14H2,1-2H3,(H,15,17)
InChIKeyDXSIMOCFYUXNOI-UHFFFAOYSA-N
XLogP0.99
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
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ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
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ethyl 3-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoate
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ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
CID 114109400
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate?
The IUPAC name of ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate (CID 112578138) is ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate.
What is the SMILES notation for ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate?
The canonical SMILES for ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate is CCOC(=O)c1cccc(N)c1NCCNC(C)=O.
What is the InChIKey of ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate?
The InChIKey is DXSIMOCFYUXNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-19-13(18)10-5-4-6-11(14)12(10)16-8-7-15-9(2)17/h4-6,16H,3,7-8,14H2,1-2H3,(H,15,17).
What are the key properties of ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate?
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate has a molecular weight of 265.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate is sourced from PubChem (CID 112578138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).