2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium

C20H19N2O2+ — CID 5233429

IUPAC2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium
SMILESCc1ccc(OCC[n+]2c(-c3ccco3)[nH]c3ccccc32)cc1
InChIInChI=1S/C20H18N2O2/c1-15-8-10-16(11-9-15)23-14-12-22-18-6-3-2-5-17(18)21-20(22)19-7-4-13-24-19/h2-11,13H,12,14H2,1H3/p+1
InChIKeySLKMBJAIKMMSHF-UHFFFAOYSA-O
MW319.38 g/mol
LogP4.10
Rot. Bonds5

About 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium

2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium (PubChem CID 5233429) has the molecular formula C20H19N2O2+ and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium
PubChem CID5233429
Molecular FormulaC20H19N2O2+
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC Name2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium
SMILESCc1ccc(OCC[n+]2c(-c3ccco3)[nH]c3ccccc32)cc1
InChIInChI=1S/C20H18N2O2/c1-15-8-10-16(11-9-15)23-14-12-22-18-6-3-2-5-17(18)21-20(22)19-7-4-13-24-19/h2-11,13H,12,14H2,1H3/p+1
InChIKeySLKMBJAIKMMSHF-UHFFFAOYSA-O
XLogP4.10
TPSA42.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium
CID 3339744
3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4105712
3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4743690
2-[4-(3-methoxypropoxy)phenyl]furan
CID 168527685
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
CID 4747111
10-[2-(4-methylphenoxy)ethyl]phenoxazine
CID 123668404
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate
CID 2246828
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methylphenoxy)propanoate
CID 9139477
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
2-(4-methylphenoxy)ethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825231

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium?
The IUPAC name of 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium (CID 5233429) is 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium is Cc1ccc(OCC[n+]2c(-c3ccco3)[nH]c3ccccc32)cc1.
What is the InChIKey of 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium?
The InChIKey is SLKMBJAIKMMSHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2O2/c1-15-8-10-16(11-9-15)23-14-12-22-18-6-3-2-5-17(18)21-20(22)19-7-4-13-24-19/h2-11,13H,12,14H2,1H3/p+1.
What are the key properties of 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium?
2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium has a molecular weight of 319.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 5233429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).