[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate

C17H23NO5 — CID 2391445

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H23NO5/c1-21-13-8-9-15(22-2)14(10-13)18-16(19)11-23-17(20)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyFSAFCNCPDZVPEX-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.77
Rot. Bonds6

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2391445) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2391445
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H23NO5/c1-21-13-8-9-15(22-2)14(10-13)18-16(19)11-23-17(20)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyFSAFCNCPDZVPEX-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932095
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065392
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572524
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9166789
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536122
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 8708974

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2391445) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate is COc1ccc(OC)c(NC(=O)COC(=O)C2CCCCC2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is FSAFCNCPDZVPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-21-13-8-9-15(22-2)14(10-13)18-16(19)11-23-17(20)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2391445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).