[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C16H23NO4 — CID 8581763

IUPAC[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCCCCCCNC(=O)COC(=O)c1ccc(C)cc1O
InChIInChI=1S/C16H23NO4/c1-3-4-5-6-9-17-15(19)11-21-16(20)13-8-7-12(2)10-14(13)18/h7-8,10,18H,3-6,9,11H2,1-2H3,(H,17,19)
InChIKeyYQLJWAHYTHXIKI-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.55
Rot. Bonds8

About [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 8581763) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID8581763
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCCCCCCNC(=O)COC(=O)c1ccc(C)cc1O
InChIInChI=1S/C16H23NO4/c1-3-4-5-6-9-17-15(19)11-21-16(20)13-8-7-12(2)10-14(13)18/h7-8,10,18H,3-6,9,11H2,1-2H3,(H,17,19)
InChIKeyYQLJWAHYTHXIKI-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611578
2-hydroxy-4-methyl-N-octylbenzamide
CID 115568594
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581743
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581768
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611575
2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
[2-(4-ethylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611776
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290832
[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200777
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2098575

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 8581763) is [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is CCCCCCNC(=O)COC(=O)c1ccc(C)cc1O.
What is the InChIKey of [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is YQLJWAHYTHXIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-4-5-6-9-17-15(19)11-21-16(20)13-8-7-12(2)10-14(13)18/h7-8,10,18H,3-6,9,11H2,1-2H3,(H,17,19).
What are the key properties of [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 293.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 8581763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).