[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate

C16H22BrNO5 — CID 7557938

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCC(C)C)cc(Br)c1OC
InChIInChI=1S/C16H22BrNO5/c1-5-22-13-7-11(6-12(17)15(13)21-4)16(20)23-9-14(19)18-8-10(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyLTJDLCLRBBSTLM-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.79
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate (PubChem CID 7557938) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
PubChem CID7557938
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCC(C)C)cc(Br)c1OC
InChIInChI=1S/C16H22BrNO5/c1-5-22-13-7-11(6-12(17)15(13)21-4)16(20)23-9-14(19)18-8-10(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyLTJDLCLRBBSTLM-UHFFFAOYSA-N
XLogP2.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634730
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 8851892
[2-(cyclopropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837372
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 18273018
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848070
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 43627207
[2-(ethylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 2505134
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711741

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate (CID 7557938) is [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)NCC(C)C)cc(Br)c1OC.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The InChIKey is LTJDLCLRBBSTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-5-22-13-7-11(6-12(17)15(13)21-4)16(20)23-9-14(19)18-8-10(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate has a molecular weight of 388.26 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7557938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).