[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C16H21NO6 — CID 2407873

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C16H21NO6/c1-3-22-14(19)8-5-9-17-13(18)10-23-16(21)12-7-4-6-11(2)15(12)20/h4,6-7,20H,3,5,8-10H2,1-2H3,(H,17,18)
InChIKeyHGNOYYWWUDNJMC-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.32
Rot. Bonds8

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2407873) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2407873
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cccc(C)c1O
InChIInChI=1S/C16H21NO6/c1-3-22-14(19)8-5-9-17-13(18)10-23-16(21)12-7-4-6-11(2)15(12)20/h4,6-7,20H,3,5,8-10H2,1-2H3,(H,17,18)
InChIKeyHGNOYYWWUDNJMC-UHFFFAOYSA-N
XLogP1.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.32
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-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2652348
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 24671488
ethyl 4-[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7840448
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347819
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-(2-ethylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840630
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 8887058
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 8938024
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 2407873) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is CCOC(=O)CCCNC(=O)COC(=O)c1cccc(C)c1O.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is HGNOYYWWUDNJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-3-22-14(19)8-5-9-17-13(18)10-23-16(21)12-7-4-6-11(2)15(12)20/h4,6-7,20H,3,5,8-10H2,1-2H3,(H,17,18).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 323.35 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2407873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).