[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate

C18H24BrNO6 — CID 1192183

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCCCC2)c(Br)c(OC)c1OC
InChIInChI=1S/C18H24BrNO6/c1-23-13-9-12(15(19)17(25-3)16(13)24-2)18(22)26-10-14(21)20-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,20,21)
InChIKeyXTAUDCHMQVXUJS-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.08
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate (PubChem CID 1192183) has the molecular formula C18H24BrNO6 and a molecular weight of 430.30 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
PubChem CID1192183
Molecular FormulaC18H24BrNO6
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCCCC2)c(Br)c(OC)c1OC
InChIInChI=1S/C18H24BrNO6/c1-23-13-9-12(15(19)17(25-3)16(13)24-2)18(22)26-10-14(21)20-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,20,21)
InChIKeyXTAUDCHMQVXUJS-UHFFFAOYSA-N
XLogP3.08
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23876696
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
[2-(cyclohexylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075577
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013227
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1191671
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-(cyclopentylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768674
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073
[2-(cyclohexylamino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522935

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate (CID 1192183) is [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)NC2CCCCC2)c(Br)c(OC)c1OC.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
The InChIKey is XTAUDCHMQVXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO6/c1-23-13-9-12(15(19)17(25-3)16(13)24-2)18(22)26-10-14(21)20-11-7-5-4-6-8-11/h9,11H,4-8,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate has a molecular weight of 430.30 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 1192183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).