ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate

C15H19N3O5 — CID 108500130

IUPACethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N(C=O)CCCN)cc1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(22)11-4-6-12(7-5-11)17-13(20)14(21)18(10-19)9-3-8-16/h4-7,10H,2-3,8-9,16H2,1H3,(H,17,20)
InChIKeyBUWNPXBKMBEKMH-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.14
Rot. Bonds7

About ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate (PubChem CID 108500130) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate
PubChem CID108500130
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N(C=O)CCCN)cc1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(22)11-4-6-12(7-5-11)17-13(20)14(21)18(10-19)9-3-8-16/h4-7,10H,2-3,8-9,16H2,1H3,(H,17,20)
InChIKeyBUWNPXBKMBEKMH-UHFFFAOYSA-N
XLogP0.14
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-aminopropyl)-N-(4-fluorophenyl)-N'-formyloxamide
CID 108512615
ethyl 4-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108500129
N'-(3-aminopropyl)-N-[3-(dimethylamino)phenyl]-N'-formyloxamide
CID 108528767
ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
CID 108500099
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
CID 112746820
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate (CID 108500130) is ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N(C=O)CCCN)cc1.
What is the InChIKey of ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is BUWNPXBKMBEKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-2-23-15(22)11-4-6-12(7-5-11)17-13(20)14(21)18(10-19)9-3-8-16/h4-7,10H,2-3,8-9,16H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 321.33 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108500130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).