[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

C20H29NO6 — CID 23876696

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)c(OC)c1OC
InChIInChI=1S/C20H29NO6/c1-24-16-12-11-15(18(25-2)19(16)26-3)20(23)27-13-17(22)21-14-9-7-5-4-6-8-10-14/h11-12,14H,4-10,13H2,1-3H3,(H,21,22)
InChIKeyYKELSRNDBLAPLK-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.10
Rot. Bonds7

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

[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 23876696) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID23876696
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)c(OC)c1OC
InChIInChI=1S/C20H29NO6/c1-24-16-12-11-15(18(25-2)19(16)26-3)20(23)27-13-17(22)21-14-9-7-5-4-6-8-10-14/h11-12,14H,4-10,13H2,1-3H3,(H,21,22)
InChIKeyYKELSRNDBLAPLK-UHFFFAOYSA-N
XLogP3.10
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1192183
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596658
[2-(cyclohexylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075577
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611579
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-(cyclohexylamino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522935
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
[2-(cyclopropylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321191
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 23876696) is [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)c(OC)c1OC.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is YKELSRNDBLAPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-24-16-12-11-15(18(25-2)19(16)26-3)20(23)27-13-17(22)21-14-9-7-5-4-6-8-10-14/h11-12,14H,4-10,13H2,1-3H3,(H,21,22).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 379.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 23876696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).