[2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate

C23H29NO6 — CID 9203477

IUPAC[2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCCOc2cc(C)cc(C)c2C)c1OC
InChIInChI=1S/C23H29NO6/c1-15-12-16(2)17(3)20(13-15)29-11-7-10-24-21(25)14-30-23(26)18-8-6-9-19(27-4)22(18)28-5/h6,8-9,12-13H,7,10-11,14H2,1-5H3,(H,24,25)
InChIKeyDUSFFLODZTZYJM-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.37
Rot. Bonds10

About [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate

[2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate (PubChem CID 9203477) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate
PubChem CID9203477
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCCOc2cc(C)cc(C)c2C)c1OC
InChIInChI=1S/C23H29NO6/c1-15-12-16(2)17(3)20(13-15)29-11-7-10-24-21(25)14-30-23(26)18-8-6-9-19(27-4)22(18)28-5/h6,8-9,12-13H,7,10-11,14H2,1-5H3,(H,24,25)
InChIKeyDUSFFLODZTZYJM-UHFFFAOYSA-N
XLogP3.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807895
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203453
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528100
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[2-(3-methoxypropylamino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663640
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
2-(2,3-dimethoxyphenoxy)-N-(3-methoxypropyl)acetamide
CID 112978341
[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 46924880
N-(3-aminopropyl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119405735

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate (CID 9203477) is [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)NCCCOc2cc(C)cc(C)c2C)c1OC.
What is the InChIKey of [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate?
The InChIKey is DUSFFLODZTZYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-15-12-16(2)17(3)20(13-15)29-11-7-10-24-21(25)14-30-23(26)18-8-6-9-19(27-4)22(18)28-5/h6,8-9,12-13H,7,10-11,14H2,1-5H3,(H,24,25).
What are the key properties of [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate?
[2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 9203477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).