2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone

C21H22BrN3O4 — CID 19224692

IUPAC2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H22BrN3O4/c1-13-3-4-16-17(9-13)24-21(23-16)14-10-15(22)20(18(11-14)27-2)29-12-19(26)25-5-7-28-8-6-25/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,24)
InChIKeyFZBOTCIBEIWMFO-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.55
Rot. Bonds5

About 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone

2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone (PubChem CID 19224692) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone
PubChem CID19224692
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H22BrN3O4/c1-13-3-4-16-17(9-13)24-21(23-16)14-10-15(22)20(18(11-14)27-2)29-12-19(26)25-5-7-28-8-6-25/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,24)
InChIKeyFZBOTCIBEIWMFO-UHFFFAOYSA-N
XLogP3.55
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673
2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224676
6-methyl-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 924719
methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 167970291
3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 171146647
6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292844
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773
2-hydroxy-1-[2-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3H-benzimidazol-5-yl]ethanone
CID 162235197
2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 135402375

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone (CID 19224692) is 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone is COc1cc(-c2nc3ccc(C)cc3[nH]2)cc(Br)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is FZBOTCIBEIWMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-13-3-4-16-17(9-13)24-21(23-16)14-10-15(22)20(18(11-14)27-2)29-12-19(26)25-5-7-28-8-6-25/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone?
2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 460.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 19224692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).