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

C16H23NO5 — CID 2528100

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCC(C)C)c1OC
InChIInChI=1S/C16H23NO5/c1-11(2)8-9-17-14(18)10-22-16(19)12-6-5-7-13(20-3)15(12)21-4/h5-7,11H,8-10H2,1-4H3,(H,17,18)
InChIKeyDZBLXTVJSLKHCN-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.02
Rot. Bonds8

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

[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 2528100) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID2528100
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCC(C)C)c1OC
InChIInChI=1S/C16H23NO5/c1-11(2)8-9-17-14(18)10-22-16(19)12-6-5-7-13(20-3)15(12)21-4/h5-7,11H,8-10H2,1-4H3,(H,17,18)
InChIKeyDZBLXTVJSLKHCN-UHFFFAOYSA-N
XLogP2.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203453
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2627819
[2-(3-methylbutylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629654
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 55397352
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
[2-oxo-2-(2-phenylethylamino)ethyl] 2,3,4-trimethoxybenzoate
CID 7976840
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203454
[2-oxo-2-[3-(2,3,5-trimethylphenoxy)propylamino]ethyl] 2,3-dimethoxybenzoate
CID 9203477
[2-[2-[[2-(2,6-dimethoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 24683584
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 2528100) is [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)NCCC(C)C)c1OC.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is DZBLXTVJSLKHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(2)8-9-17-14(18)10-22-16(19)12-6-5-7-13(20-3)15(12)21-4/h5-7,11H,8-10H2,1-4H3,(H,17,18).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 309.36 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2528100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).