[2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

C18H25NO6 — CID 2086139

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-22-14-9-12(10-15(23-2)17(14)24-3)18(21)25-11-16(20)19-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyCXFOZASXNGFVCF-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.32
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 2086139) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID2086139
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C18H25NO6/c1-22-14-9-12(10-15(23-2)17(14)24-3)18(21)25-11-16(20)19-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyCXFOZASXNGFVCF-UHFFFAOYSA-N
XLogP2.32
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 2086139) is [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)NC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is CXFOZASXNGFVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-22-14-9-12(10-15(23-2)17(14)24-3)18(21)25-11-16(20)19-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,19,20).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 351.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2086139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).