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

C17H22BrNO4 — CID 4828756

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C17H22BrNO4/c1-22-13-8-9-15(18)14(10-13)17(21)23-11-16(20)19-12-6-4-2-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,19,20)
InChIKeyMTJZZPZCWLCCCS-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.45
Rot. Bonds5

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

[2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 4828756) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID4828756
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCC2)c1
InChIInChI=1S/C17H22BrNO4/c1-22-13-8-9-15(18)14(10-13)17(21)23-11-16(20)19-12-6-4-2-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,19,20)
InChIKeyMTJZZPZCWLCCCS-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 4828756) is [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)NC2CCCCCC2)c1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is MTJZZPZCWLCCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-22-13-8-9-15(18)14(10-13)17(21)23-11-16(20)19-12-6-4-2-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 384.27 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 4828756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).