4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride

C26H27Cl2N3O5 — CID 68662280

IUPAC4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride
SMILESCl.Cl.Cn1c(COc2ccc(C(=O)O)cc2)nc2ccc(Oc3cccc(N4CCOCC4)c3)cc21
InChIInChI=1S/C26H25N3O5.2ClH/c1-28-24-16-22(34-21-4-2-3-19(15-21)29-11-13-32-14-12-29)9-10-23(24)27-25(28)17-33-20-7-5-18(6-8-20)26(30)31;;/h2-10,15-16H,11-14,17H2,1H3,(H,30,31);2*1H
InChIKeyGBGCJVSEQZULOP-UHFFFAOYSA-N
MW532.42 g/mol
LogP5.32
Rot. Bonds7

About 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride

4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride (PubChem CID 68662280) has the molecular formula C26H27Cl2N3O5 and a molecular weight of 532.42 g/mol. Its IUPAC name is 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride
PubChem CID68662280
Molecular FormulaC26H27Cl2N3O5
Molecular Weight532.42 g/mol
Exact Mass531.13
IUPAC Name4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride
SMILESCl.Cl.Cn1c(COc2ccc(C(=O)O)cc2)nc2ccc(Oc3cccc(N4CCOCC4)c3)cc21
InChIInChI=1S/C26H25N3O5.2ClH/c1-28-24-16-22(34-21-4-2-3-19(15-21)29-11-13-32-14-12-29)9-10-23(24)27-25(28)17-33-20-7-5-18(6-8-20)26(30)31;;/h2-10,15-16H,11-14,17H2,1H3,(H,30,31);2*1H
InChIKeyGBGCJVSEQZULOP-UHFFFAOYSA-N
XLogP5.32
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride with MolForge

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Related Compounds

4-[3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxyphenyl]morpholine
CID 144678920
3-[[6-(3-methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661491
3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662055
3-[[6-(3-fluoro-4-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662136
3-[[6-(3-fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661621
3-[[1-methyl-6-[(2-methyl-3-pyridinyl)oxy]benzimidazol-2-yl]methoxy]benzoic acid
CID 162643736
3-[[6-(4-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662065
3-[[6-[(5-bromo-6-methoxy-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 66705841
methyl 3-[[6-[3-(dimethylamino)phenoxy]-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68661388
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
methyl 3-[[6-(4-fluoro-3-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68662092
methyl 3-[[6-(3-methoxy-4-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoate
CID 68661421

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride (CID 68662280) is 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride is Cl.Cl.Cn1c(COc2ccc(C(=O)O)cc2)nc2ccc(Oc3cccc(N4CCOCC4)c3)cc21.
What is the InChIKey of 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
The InChIKey is GBGCJVSEQZULOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5.2ClH/c1-28-24-16-22(34-21-4-2-3-19(15-21)29-11-13-32-14-12-29)9-10-23(24)27-25(28)17-33-20-7-5-18(6-8-20)26(30)31;;/h2-10,15-16H,11-14,17H2,1H3,(H,30,31);2*1H.
What are the key properties of 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride has a molecular weight of 532.42 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-6-(3-morpholin-4-ylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride is sourced from PubChem (CID 68662280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).