N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane

C28H27BBr3Cl2N3O2 — CID 123158666

IUPACN-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane
SMILESBrB(Br)Br.COc1ccc(CC(=O)Nc2ncc(-c3ccc(C)cc3)nc2Cc2ccccc2)cc1.ClCCl
InChIInChI=1S/C27H25N3O2.CH2Cl2.BBr3/c1-19-8-12-22(13-9-19)25-18-28-27(24(29-25)16-20-6-4-3-5-7-20)30-26(31)17-21-10-14-23(32-2)15-11-21;2-1-3;2-1(3)4/h3-15,18H,16-17H2,1-2H3,(H,28,30,31);1H2;
InChIKeyJCXZSJYPMJJXHK-UHFFFAOYSA-N
MW758.97 g/mol
LogP8.81
Rot. Bonds7

About N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane

N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane (PubChem CID 123158666) has the molecular formula C28H27BBr3Cl2N3O2 and a molecular weight of 758.97 g/mol. Its IUPAC name is N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane.

Molecular Properties

Compound NameN-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane
PubChem CID123158666
Molecular FormulaC28H27BBr3Cl2N3O2
Molecular Weight758.97 g/mol
Exact Mass754.91
IUPAC NameN-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane
SMILESBrB(Br)Br.COc1ccc(CC(=O)Nc2ncc(-c3ccc(C)cc3)nc2Cc2ccccc2)cc1.ClCCl
InChIInChI=1S/C27H25N3O2.CH2Cl2.BBr3/c1-19-8-12-22(13-9-19)25-18-28-27(24(29-25)16-20-6-4-3-5-7-20)30-26(31)17-21-10-14-23(32-2)15-11-21;2-1-3;2-1(3)4/h3-15,18H,16-17H2,1-2H3,(H,28,30,31);1H2;
InChIKeyJCXZSJYPMJJXHK-UHFFFAOYSA-N
XLogP8.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane?
The IUPAC name of N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane (CID 123158666) is N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane.
What is the SMILES notation for N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane?
The canonical SMILES for N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane is BrB(Br)Br.COc1ccc(CC(=O)Nc2ncc(-c3ccc(C)cc3)nc2Cc2ccccc2)cc1.ClCCl.
What is the InChIKey of N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane?
The InChIKey is JCXZSJYPMJJXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.CH2Cl2.BBr3/c1-19-8-12-22(13-9-19)25-18-28-27(24(29-25)16-20-6-4-3-5-7-20)30-26(31)17-21-10-14-23(32-2)15-11-21;2-1-3;2-1(3)4/h3-15,18H,16-17H2,1-2H3,(H,28,30,31);1H2;.
What are the key properties of N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane?
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane has a molecular weight of 758.97 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane is sourced from PubChem (CID 123158666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).