ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate

C13H19N3O3 — CID 61307532

IUPACethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
SMILESCCNC(=O)CNc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C13H19N3O3/c1-3-15-12(17)8-16-11-6-5-9(14)7-10(11)13(18)19-4-2/h5-7,16H,3-4,8,14H2,1-2H3,(H,15,17)
InChIKeyHTXMTEXUXUMWNQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.99
Rot. Bonds6

About ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate

ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate (PubChem CID 61307532) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
PubChem CID61307532
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
SMILESCCNC(=O)CNc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C13H19N3O3/c1-3-15-12(17)8-16-11-6-5-9(14)7-10(11)13(18)19-4-2/h5-7,16H,3-4,8,14H2,1-2H3,(H,15,17)
InChIKeyHTXMTEXUXUMWNQ-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
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CID 61312260
propyl 5-amino-2-(ethylamino)benzoate
CID 100637868
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CID 62642562
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CID 63734081
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
CID 113471979
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642
ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
CID 63705610
ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate
CID 61306773

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate (CID 61307532) is ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate is CCNC(=O)CNc1ccc(N)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is HTXMTEXUXUMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-15-12(17)8-16-11-6-5-9(14)7-10(11)13(18)19-4-2/h5-7,16H,3-4,8,14H2,1-2H3,(H,15,17).
What are the key properties of ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate?
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate 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 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 61307532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).