methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate

C17H24N2O4 — CID 113176098

IUPACmethyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)NCCC(C)C)C(C)=O
InChIInChI=1S/C17H24N2O4/c1-12(2)9-10-18-16(21)11-19(13(3)20)15-8-6-5-7-14(15)17(22)23-4/h5-8,12H,9-11H2,1-4H3,(H,18,21)
InChIKeyHAAAMOYPMKFKFR-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.99
Rot. Bonds7

About methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate

methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate (PubChem CID 113176098) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate
PubChem CID113176098
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)NCCC(C)C)C(C)=O
InChIInChI=1S/C17H24N2O4/c1-12(2)9-10-18-16(21)11-19(13(3)20)15-8-6-5-7-14(15)17(22)23-4/h5-8,12H,9-11H2,1-4H3,(H,18,21)
InChIKeyHAAAMOYPMKFKFR-UHFFFAOYSA-N
XLogP1.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-acetyl-2-ethylanilino)-N-(3-methylbutyl)acetamide
CID 113169089
2-(N-acetyl-2-bromoanilino)-N-(3-methylbutyl)acetamide
CID 113177811
methyl 2-[acetyl-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176077
methyl 2-[acetyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176078
2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide
CID 113181280
methyl 2-[acetyl-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]amino]benzoate
CID 113176051
methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
CID 113061873
methyl 2-[[3-(3-methylbutylamino)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113145571
methyl 2-[acetyl-[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176130
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
methyl 2-[acetyl-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]amino]benzoate
CID 113176097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate (CID 113176098) is methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1N(CC(=O)NCCC(C)C)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is HAAAMOYPMKFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(2)9-10-18-16(21)11-19(13(3)20)15-8-6-5-7-14(15)17(22)23-4/h5-8,12H,9-11H2,1-4H3,(H,18,21).
What are the key properties of methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate?
methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 320.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).