3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride

C24H25Cl2N3O4 — CID 68662132

IUPAC3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride
SMILESCc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIInChI=1S/C24H23N3O4.2ClH/c1-14-9-19(10-15(2)23(14)25)31-18-7-8-20-21(12-18)27(3)22(26-20)13-30-17-6-4-5-16(11-17)24(28)29;;/h4-12H,13,25H2,1-3H3,(H,28,29);2*1H
InChIKeyQTZYENNSGMDXIY-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.69
Rot. Bonds6

About 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride

3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride (PubChem CID 68662132) has the molecular formula C24H25Cl2N3O4 and a molecular weight of 490.39 g/mol. Its IUPAC name is 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride
PubChem CID68662132
Molecular FormulaC24H25Cl2N3O4
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC Name3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride
SMILESCc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIInChI=1S/C24H23N3O4.2ClH/c1-14-9-19(10-15(2)23(14)25)31-18-7-8-20-21(12-18)27(3)22(26-20)13-30-17-6-4-5-16(11-17)24(28)29;;/h4-12H,13,25H2,1-3H3,(H,28,29);2*1H
InChIKeyQTZYENNSGMDXIY-UHFFFAOYSA-N
XLogP5.69
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
The IUPAC name of 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride (CID 68662132) is 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
The canonical SMILES for 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride is Cc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)c1N.Cl.Cl.
What is the InChIKey of 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
The InChIKey is QTZYENNSGMDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4.2ClH/c1-14-9-19(10-15(2)23(14)25)31-18-7-8-20-21(12-18)27(3)22(26-20)13-30-17-6-4-5-16(11-17)24(28)29;;/h4-12H,13,25H2,1-3H3,(H,28,29);2*1H.
What are the key properties of 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride?
3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride has a molecular weight of 490.39 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid;dihydrochloride is sourced from PubChem (CID 68662132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).