[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate

C20H31NO6 — CID 9229901

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C20H31NO6/c1-19(2,3)12-20(4,5)21-17(22)11-27-18(23)13-9-15(25-7)16(26-8)10-14(13)24-6/h9-10H,11-12H2,1-8H3,(H,21,22)
InChIKeyRGPXLDIQOZTQRZ-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.20
Rot. Bonds8

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate (PubChem CID 9229901) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate
PubChem CID9229901
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C20H31NO6/c1-19(2,3)12-20(4,5)21-17(22)11-27-18(23)13-9-15(25-7)16(26-8)10-14(13)24-6/h9-10H,11-12H2,1-8H3,(H,21,22)
InChIKeyRGPXLDIQOZTQRZ-UHFFFAOYSA-N
XLogP3.20
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2651247
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 9229215
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566389
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019978
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
CID 9014463
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 23763238
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate (CID 9229901) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1OC.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is RGPXLDIQOZTQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c1-19(2,3)12-20(4,5)21-17(22)11-27-18(23)13-9-15(25-7)16(26-8)10-14(13)24-6/h9-10H,11-12H2,1-8H3,(H,21,22).
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 381.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 9229901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).