formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol

C22H28N4O6 — CID 166598221

IUPACformic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol
SMILESCOc1cc(-c2nc3c(C)cc(N4CCN(C)CC4)cc3[nH]2)ccc1O.O=CO.O=CO
InChIInChI=1S/C20H24N4O2.2CH2O2/c1-13-10-15(24-8-6-23(2)7-9-24)12-16-19(13)22-20(21-16)14-4-5-17(25)18(11-14)26-3;2*2-1-3/h4-5,10-12,25H,6-9H2,1-3H3,(H,21,22);2*1H,(H,2,3)
InChIKeyXJXUYXDWGYRJHF-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.41
Rot. Bonds3

About formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol

formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol (PubChem CID 166598221) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol.

Molecular Properties

Compound Nameformic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol
PubChem CID166598221
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Nameformic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol
SMILESCOc1cc(-c2nc3c(C)cc(N4CCN(C)CC4)cc3[nH]2)ccc1O.O=CO.O=CO
InChIInChI=1S/C20H24N4O2.2CH2O2/c1-13-10-15(24-8-6-23(2)7-9-24)12-16-19(13)22-20(21-16)14-4-5-17(25)18(11-14)26-3;2*2-1-3/h4-5,10-12,25H,6-9H2,1-3H3,(H,21,22);2*1H,(H,2,3)
InChIKeyXJXUYXDWGYRJHF-UHFFFAOYSA-N
XLogP2.41
TPSA139.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;4-methoxy-3-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol
CID 171322423
3-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol
CID 165419779
2-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 165426258
2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethanamine
CID 165428200
4-methyl-6-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-2-yl)-1H-benzimidazole
CID 165421492
2-(furan-2-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 165417668
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
4-methyl-6-(4-methylpiperazin-1-yl)-2-pyridin-2-yl-1H-benzimidazole
CID 165428070
formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline
CID 145089484
2-(1,5-dimethylpyrazol-4-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 165428343
2-(2,3-dimethylimidazol-4-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 164698994
4-methyl-6-(4-methylpiperazin-1-yl)-2-(3-propan-2-ylimidazol-4-yl)-1H-benzimidazole
CID 165428738

Frequently Asked Questions

What is the IUPAC name of formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol?
The IUPAC name of formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol (CID 166598221) is formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol.
What is the SMILES notation for formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol?
The canonical SMILES for formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol is COc1cc(-c2nc3c(C)cc(N4CCN(C)CC4)cc3[nH]2)ccc1O.O=CO.O=CO.
What is the InChIKey of formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol?
The InChIKey is XJXUYXDWGYRJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.2CH2O2/c1-13-10-15(24-8-6-23(2)7-9-24)12-16-19(13)22-20(21-16)14-4-5-17(25)18(11-14)26-3;2*2-1-3/h4-5,10-12,25H,6-9H2,1-3H3,(H,21,22);2*1H,(H,2,3).
What are the key properties of formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol?
formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol has a molecular weight of 444.49 g/mol, XLogP of 2.41, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol is sourced from PubChem (CID 166598221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).