ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate

C16H22N2O4 — CID 108501865

IUPACethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCN(C)C(=O)C(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C16H22N2O4/c1-4-6-11-18(3)15(20)14(19)17-13-10-8-7-9-12(13)16(21)22-5-2/h7-10H,4-6,11H2,1-3H3,(H,17,19)
InChIKeySGFRIRQWWNNGCF-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.06
Rot. Bonds6

About ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate

ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate (PubChem CID 108501865) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
PubChem CID108501865
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCN(C)C(=O)C(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C16H22N2O4/c1-4-6-11-18(3)15(20)14(19)17-13-10-8-7-9-12(13)16(21)22-5-2/h7-10H,4-6,11H2,1-3H3,(H,17,19)
InChIKeySGFRIRQWWNNGCF-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoethyl]amino]benzoate
CID 109006261
ethyl 2-[[4-[butyl(methyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109149984
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 3539117
methyl 2-[[2-[butyl(propyl)amino]-2-oxoacetyl]amino]benzoate
CID 108512395
butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514658
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-[butyl(methyl)amino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109333628
methyl 2-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108512458
ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109333738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate (CID 108501865) is ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate is CCCCN(C)C(=O)C(=O)Nc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is SGFRIRQWWNNGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-6-11-18(3)15(20)14(19)17-13-10-8-7-9-12(13)16(21)22-5-2/h7-10H,4-6,11H2,1-3H3,(H,17,19).
What are the key properties of ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate?
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 306.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108501865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).