3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide

C19H22BrNO2 — CID 614740

IUPAC3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H22BrNO2/c1-19(2,3)15-7-9-17(10-8-15)23-12-11-21-18(22)14-5-4-6-16(20)13-14/h4-10,13H,11-12H2,1-3H3,(H,21,22)
InChIKeyQZELWQXXIXSDCQ-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.56
Rot. Bonds5

About 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide

3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide (PubChem CID 614740) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
PubChem CID614740
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Name3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H22BrNO2/c1-19(2,3)15-7-9-17(10-8-15)23-12-11-21-18(22)14-5-4-6-16(20)13-14/h4-10,13H,11-12H2,1-3H3,(H,21,22)
InChIKeyQZELWQXXIXSDCQ-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide (CID 614740) is 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide is CC(C)(C)c1ccc(OCCNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide?
The InChIKey is QZELWQXXIXSDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-19(2,3)15-7-9-17(10-8-15)23-12-11-21-18(22)14-5-4-6-16(20)13-14/h4-10,13H,11-12H2,1-3H3,(H,21,22).
What are the key properties of 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide?
3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide has a molecular weight of 376.29 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-tert-butylphenoxy)ethyl]benzamide is sourced from PubChem (CID 614740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).