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

C19H28N2O4 — CID 108514658

IUPACbutyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)N(CC)C(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-6-8-13-25-18(24)14-11-9-10-12-15(14)20-16(22)17(23)21(7-2)19(3,4)5/h9-12H,6-8,13H2,1-5H3,(H,20,22)
InChIKeyYCHDIRNAWPTJIE-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.23
Rot. Bonds6

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

butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate (PubChem CID 108514658) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
PubChem CID108514658
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namebutyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)N(CC)C(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-6-8-13-25-18(24)14-11-9-10-12-15(14)20-16(22)17(23)21(7-2)19(3,4)5/h9-12H,6-8,13H2,1-5H3,(H,20,22)
InChIKeyYCHDIRNAWPTJIE-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607
butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108503409
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate
CID 108514543
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108501865
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
butyl 2-[[2-(2-methylpiperidin-1-yl)-2-oxoacetyl]amino]benzoate
CID 108514590
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate (CID 108514658) is butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)N(CC)C(C)(C)C.
What is the InChIKey of butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is YCHDIRNAWPTJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-6-8-13-25-18(24)14-11-9-10-12-15(14)20-16(22)17(23)21(7-2)19(3,4)5/h9-12H,6-8,13H2,1-5H3,(H,20,22).
What are the key properties of butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 348.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108514658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).