2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine

C21H26BrN3O — CID 11486852

IUPAC2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCN(C)C)c12
InChIInChI=1S/C21H26BrN3O/c1-14(2)15-6-8-16(9-7-15)21-23-19-17(22)10-11-18(26-5)20(19)25(21)13-12-24(3)4/h6-11,14H,12-13H2,1-5H3
InChIKeyPIYMSTBXDZOMDH-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.16
Rot. Bonds6

About 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine (PubChem CID 11486852) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine
PubChem CID11486852
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCN(C)C)c12
InChIInChI=1S/C21H26BrN3O/c1-14(2)15-6-8-16(9-7-15)21-23-19-17(22)10-11-18(26-5)20(19)25(21)13-12-24(3)4/h6-11,14H,12-13H2,1-5H3
InChIKeyPIYMSTBXDZOMDH-UHFFFAOYSA-N
XLogP5.16
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methoxy-benzimidazole
CID 492672
4,5-dibromo-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-1H-benzo[d]imidazole
CID 11155912
5-bromo-4-iodo-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-1H-benzo[d]imidazole
CID 11191770
4-bromo-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-1H-benzo[d]imidazole
CID 11214076
4-Bromo-2-(4-isopropyl-phenyl)-7-methoxy-1-(2-methoxy-ethyl)-1H-benzoimidazole
CID 11281119
4-bromo-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-benzo[d]imidazole
CID 11328907
4-Bromo-2-(4-isopropyl-phenyl)-7-methoxy-1-(2-methoxy-ethyl)-1H-benzoimidazole-5-carbonitrile
CID 11384835
4-bromo-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-5-(2-(methylsulfinyl)benzyl)-1H-benzo[d]imidazole
CID 11398805
2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-4-methyl-1H-benzo[d]imidazole
CID 11427732
4-bromo-5-ethyl-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-1H-benzo[d]imidazole
CID 11430368
4-iodo-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-1H-benzo[d]imidazole
CID 11442305
4-chloro-2-(4-isopropylphenyl)-7-methoxy-1-(2-methoxyethyl)-1H-benzo[d]imidazole
CID 11462501

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine (CID 11486852) is 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine is COc1ccc(Br)c2nc(-c3ccc(C(C)C)cc3)n(CCN(C)C)c12.
What is the InChIKey of 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is PIYMSTBXDZOMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-14(2)15-6-8-16(9-7-15)21-23-19-17(22)10-11-18(26-5)20(19)25(21)13-12-24(3)4/h6-11,14H,12-13H2,1-5H3.
What are the key properties of 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 416.36 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 11486852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).