5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride

C16H15BrClN3O3 — CID 73362856

IUPAC5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNc2ccc3c(c2)=NC(=O)N=3)cc(Br)c1OC.Cl
InChIInChI=1S/C16H14BrN3O3.ClH/c1-22-14-6-9(5-11(17)15(14)23-2)8-18-10-3-4-12-13(7-10)20-16(21)19-12;/h3-7,18H,8H2,1-2H3;1H
InChIKeyNUBCFXQUFHVPKR-UHFFFAOYSA-N
MW412.67 g/mol
LogP2.87
Rot. Bonds5

About 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride

5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride (PubChem CID 73362856) has the molecular formula C16H15BrClN3O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
PubChem CID73362856
Molecular FormulaC16H15BrClN3O3
Molecular Weight412.67 g/mol
Exact Mass411.00
IUPAC Name5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNc2ccc3c(c2)=NC(=O)N=3)cc(Br)c1OC.Cl
InChIInChI=1S/C16H14BrN3O3.ClH/c1-22-14-6-9(5-11(17)15(14)23-2)8-18-10-3-4-12-13(7-10)20-16(21)19-12;/h3-7,18H,8H2,1-2H3;1H
InChIKeyNUBCFXQUFHVPKR-UHFFFAOYSA-N
XLogP2.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 103926109
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060006
5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
CID 73362904
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
5-[(5-bromo-2-ethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
CID 73362842
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133371984
N-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methoxyphenyl]acetamide
CID 78885123
6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one
CID 50888779
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 133300412
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
5-[(5-bromo-2-ethoxyphenyl)methylamino]benzimidazol-2-one
CID 73362843

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride (CID 73362856) is 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride is COc1cc(CNc2ccc3c(c2)=NC(=O)N=3)cc(Br)c1OC.Cl.
What is the InChIKey of 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride?
The InChIKey is NUBCFXQUFHVPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3.ClH/c1-22-14-6-9(5-11(17)15(14)23-2)8-18-10-3-4-12-13(7-10)20-16(21)19-12;/h3-7,18H,8H2,1-2H3;1H.
What are the key properties of 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride?
5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride has a molecular weight of 412.67 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 73362856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).