ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate

C13H19N3O3 — CID 61466557

IUPACethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)C(=O)NC)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-4-19-13(18)9-5-6-11(10(14)7-9)16-8(2)12(17)15-3/h5-8,16H,4,14H2,1-3H3,(H,15,17)
InChIKeyNGCJXZHPNRZGSL-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.99
Rot. Bonds5

About ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate

ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate (PubChem CID 61466557) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
PubChem CID61466557
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(C)C(=O)NC)c(N)c1
InChIInChI=1S/C13H19N3O3/c1-4-19-13(18)9-5-6-11(10(14)7-9)16-8(2)12(17)15-3/h5-8,16H,4,14H2,1-3H3,(H,15,17)
InChIKeyNGCJXZHPNRZGSL-UHFFFAOYSA-N
XLogP0.99
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
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ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
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ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
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3-amino-N-methyl-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
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ethyl 3-amino-4-(octan-4-ylamino)benzoate
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ethyl 6-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylate
CID 61065618
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate (CID 61466557) is ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate is CCOC(=O)c1ccc(NC(C)C(=O)NC)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate?
The InChIKey is NGCJXZHPNRZGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-19-13(18)9-5-6-11(10(14)7-9)16-8(2)12(17)15-3/h5-8,16H,4,14H2,1-3H3,(H,15,17).
What are the key properties of ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate?
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate has a molecular weight of 265.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate is sourced from PubChem (CID 61466557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).