[2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate

C16H20BrNO3 — CID 2381947

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NCC1CCCCC1
InChIInChI=1S/C16H20BrNO3/c17-14-9-5-4-8-13(14)16(20)21-11-15(19)18-10-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,19)
InChIKeyCKFZEJLFBZBMBQ-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.30
Rot. Bonds5

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate (PubChem CID 2381947) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate
PubChem CID2381947
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NCC1CCCCC1
InChIInChI=1S/C16H20BrNO3/c17-14-9-5-4-8-13(14)16(20)21-11-15(19)18-10-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,19)
InChIKeyCKFZEJLFBZBMBQ-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate (CID 2381947) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is CKFZEJLFBZBMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-14-9-5-4-8-13(14)16(20)21-11-15(19)18-10-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,18,19).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 354.24 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2381947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).