N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide

C17H18BrNO3 — CID 4690123

IUPACN-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1cc(Br)c(C(C)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H18BrNO3/c1-11(19-17(20)12-7-5-4-6-8-12)13-9-15(21-2)16(22-3)10-14(13)18/h4-11H,1-3H3,(H,19,20)
InChIKeyBLBQXCILEBAXRY-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.96
Rot. Bonds5

About N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide

N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide (PubChem CID 4690123) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
PubChem CID4690123
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC NameN-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1cc(Br)c(C(C)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H18BrNO3/c1-11(19-17(20)12-7-5-4-6-8-12)13-9-15(21-2)16(22-3)10-14(13)18/h4-11H,1-3H3,(H,19,20)
InChIKeyBLBQXCILEBAXRY-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide (CID 4690123) is N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide is COc1cc(Br)c(C(C)NC(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is BLBQXCILEBAXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-11(19-17(20)12-7-5-4-6-8-12)13-9-15(21-2)16(22-3)10-14(13)18/h4-11H,1-3H3,(H,19,20).
What are the key properties of N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide?
N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 364.24 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 4690123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).