5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C16H16BrN3O3 — CID 66543511

IUPAC5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(Br)c(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OC
InChIInChI=1S/C16H16BrN3O3/c1-22-14-6-4-11(17)10(15(14)23-2)8-18-9-3-5-12-13(7-9)20-16(21)19-12/h3-7,18H,8H2,1-2H3,(H2,19,20,21)
InChIKeyJPHPBDUNQRZBIQ-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.25
Rot. Bonds5

About 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 66543511) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID66543511
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(Br)c(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OC
InChIInChI=1S/C16H16BrN3O3/c1-22-14-6-4-11(17)10(15(14)23-2)8-18-9-3-5-12-13(7-9)20-16(21)19-12/h3-7,18H,8H2,1-2H3,(H2,19,20,21)
InChIKeyJPHPBDUNQRZBIQ-UHFFFAOYSA-N
XLogP3.25
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1227105
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 66543602
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060006
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66543626
5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888
5-[(2,4,6-trimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 28622210
5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 6501967
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060005
5-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1143869
5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060210
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43644891
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 66543511) is 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is COc1ccc(Br)c(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OC.
What is the InChIKey of 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JPHPBDUNQRZBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-22-14-6-4-11(17)10(15(14)23-2)8-18-9-3-5-12-13(7-9)20-16(21)19-12/h3-7,18H,8H2,1-2H3,(H2,19,20,21).
What are the key properties of 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 378.23 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 66543511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).