methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate

C16H21NO5 — CID 139237456

IUPACmethyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate
SMILESCCOC(=O)CCCN(C(C)=O)c1ccccc1C(=O)OC
InChIInChI=1S/C16H21NO5/c1-4-22-15(19)10-7-11-17(12(2)18)14-9-6-5-8-13(14)16(20)21-3/h5-6,8-9H,4,7,10-11H2,1-3H3
InChIKeyGZTUAIWDHVQKJR-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.17
Rot. Bonds7

About methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate

methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate (PubChem CID 139237456) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate
PubChem CID139237456
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate
SMILESCCOC(=O)CCCN(C(C)=O)c1ccccc1C(=O)OC
InChIInChI=1S/C16H21NO5/c1-4-22-15(19)10-7-11-17(12(2)18)14-9-6-5-8-13(14)16(20)21-3/h5-6,8-9H,4,7,10-11H2,1-3H3
InChIKeyGZTUAIWDHVQKJR-UHFFFAOYSA-N
XLogP2.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
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methyl 2-[acetyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113131207
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
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ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate
CID 170597215
methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
CID 113061873
methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131230
ethyl 2-[acetyl(2-benzamidoethyl)amino]benzoate
CID 113064040
methyl 2-[acetyl-[2-[(4-fluorobenzoyl)amino]ethyl]amino]benzoate
CID 113061889
ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate
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methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
CID 113131252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate?
The IUPAC name of methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate (CID 139237456) is methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate is CCOC(=O)CCCN(C(C)=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate?
The InChIKey is GZTUAIWDHVQKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-22-15(19)10-7-11-17(12(2)18)14-9-6-5-8-13(14)16(20)21-3/h5-6,8-9H,4,7,10-11H2,1-3H3.
What are the key properties of methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate?
methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate has a molecular weight of 307.35 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate is sourced from PubChem (CID 139237456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).