[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C17H22BrNO4 — CID 46795122

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CCC(C)CC2)c1
InChIInChI=1S/C17H22BrNO4/c1-11-3-5-12(6-4-11)19-16(20)10-23-17(21)14-9-13(22-2)7-8-15(14)18/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyLIVIEBUZDBFXMK-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.31
Rot. Bonds5

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 46795122) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID46795122
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CCC(C)CC2)c1
InChIInChI=1S/C17H22BrNO4/c1-11-3-5-12(6-4-11)19-16(20)10-23-17(21)14-9-13(22-2)7-8-15(14)18/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyLIVIEBUZDBFXMK-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561176
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500357
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809046
[2-(cyclopropylamino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887546
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531086
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8733812
2-bromo-N-(4-chlorocyclohexyl)-5-methoxybenzamide
CID 114296895
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 46795122) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)NC2CCC(C)CC2)c1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is LIVIEBUZDBFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-11-3-5-12(6-4-11)19-16(20)10-23-17(21)14-9-13(22-2)7-8-15(14)18/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 384.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 46795122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).