[2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C18H24BrNO4 — CID 2530991

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C18H24BrNO4/c1-23-14-9-10-16(19)15(11-14)18(22)24-12-17(21)20-13-7-5-3-2-4-6-8-13/h9-11,13H,2-8,12H2,1H3,(H,20,21)
InChIKeyBABFOPOQELHMHA-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.84
Rot. Bonds5

About [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530991) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530991
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C18H24BrNO4/c1-23-14-9-10-16(19)15(11-14)18(22)24-12-17(21)20-13-7-5-3-2-4-6-8-13/h9-11,13H,2-8,12H2,1H3,(H,20,21)
InChIKeyBABFOPOQELHMHA-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530991) is [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCCC2)c1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is BABFOPOQELHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-23-14-9-10-16(19)15(11-14)18(22)24-12-17(21)20-13-7-5-3-2-4-6-8-13/h9-11,13H,2-8,12H2,1H3,(H,20,21).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 398.30 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).