5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one

C22H17BrClN3O3 — CID 4084219

IUPAC5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H17BrClN3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-16(23)21(20)30-12-14-4-2-3-5-17(14)24/h2-11H,12H2,1H3,(H2,26,27,28)/b25-11+
InChIKeyYLJJPOONMRGHEF-OPEKNORGSA-N
MW486.75 g/mol
LogP5.61
Rot. Bonds6

About 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 4084219) has the molecular formula C22H17BrClN3O3 and a molecular weight of 486.75 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID4084219
Molecular FormulaC22H17BrClN3O3
Molecular Weight486.75 g/mol
Exact Mass485.01
IUPAC Name5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H17BrClN3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-16(23)21(20)30-12-14-4-2-3-5-17(14)24/h2-11H,12H2,1H3,(H2,26,27,28)/b25-11+
InChIKeyYLJJPOONMRGHEF-OPEKNORGSA-N
XLogP5.61
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
(2E)-2-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699741
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126364183
1-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126207553
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
(2S)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126152687
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145344
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 126371504
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 4084219) is 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YLJJPOONMRGHEF-OPEKNORGSA-N. The full InChI is InChI=1S/C22H17BrClN3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-16(23)21(20)30-12-14-4-2-3-5-17(14)24/h2-11H,12H2,1H3,(H2,26,27,28)/b25-11+.
What are the key properties of 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 486.75 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 4084219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).