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

C16H22BrNO5 — CID 8634730

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NCC(C)C)cc1OC
InChIInChI=1S/C16H22BrNO5/c1-5-22-15-12(17)6-11(7-13(15)21-4)16(20)23-9-14(19)18-8-10(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyHPGDWKAWEOLFCO-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.79
Rot. Bonds8

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

[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 8634730) 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-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID8634730
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)NCC(C)C)cc1OC
InChIInChI=1S/C16H22BrNO5/c1-5-22-15-12(17)6-11(7-13(15)21-4)16(20)23-9-14(19)18-8-10(2)3/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyHPGDWKAWEOLFCO-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-5-ethoxy-4-methoxybenzoate
CID 7557938
[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-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8848079
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456674
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 18777292
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711741
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 42091719
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 8634730) is [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)NCC(C)C)cc1OC.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is HPGDWKAWEOLFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-5-22-15-12(17)6-11(7-13(15)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-4-ethoxy-5-methoxybenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-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-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 8634730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).