[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate

C17H23NO5 — CID 2503827

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC2CCCCC2)c1OC
InChIInChI=1S/C17H23NO5/c1-21-14-10-6-9-13(16(14)22-2)17(20)23-11-15(19)18-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,18,19)
InChIKeyUNISPHVKKOGRQP-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.31
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 2503827) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID2503827
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC2CCCCC2)c1OC
InChIInChI=1S/C17H23NO5/c1-21-14-10-6-9-13(16(14)22-2)17(20)23-11-15(19)18-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,18,19)
InChIKeyUNISPHVKKOGRQP-UHFFFAOYSA-N
XLogP2.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23876696
[2-(cyclohexylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075577
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1192183
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596658
N-cyclopropyl-2-(2,3-dimethoxyphenoxy)acetamide
CID 112978329
[2-(cyclooctylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578328
[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7042563
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 4215187

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 2503827) is [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)NC2CCCCC2)c1OC.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is UNISPHVKKOGRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-21-14-10-6-9-13(16(14)22-2)17(20)23-11-15(19)18-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 321.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2503827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).