[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate

C16H20N2O6 — CID 9491527

IUPAC[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1cccc(NC(C)=O)c1
InChIInChI=1S/C16H20N2O6/c1-11(19)18-13-6-3-5-12(9-13)16(22)24-10-14(20)17-8-4-7-15(21)23-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyMGFPUUIMTOVDOD-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.87
Rot. Bonds8

About [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 9491527) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID9491527
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1cccc(NC(C)=O)c1
InChIInChI=1S/C16H20N2O6/c1-11(19)18-13-6-3-5-12(9-13)16(22)24-10-14(20)17-8-4-7-15(21)23-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyMGFPUUIMTOVDOD-UHFFFAOYSA-N
XLogP0.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228812
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821139
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582048
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582191
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729151
ethyl 3-acetamidobenzoate
CID 700589
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17427387

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate (CID 9491527) is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate is COC(=O)CCCNC(=O)COC(=O)c1cccc(NC(C)=O)c1.
What is the InChIKey of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is MGFPUUIMTOVDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-11(19)18-13-6-3-5-12(9-13)16(22)24-10-14(20)17-8-4-7-15(21)23-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 336.34 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 9491527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).