2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone

C21H20N3O2+ — CID 4002263

IUPAC2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
SMILESCc1ccc(C[n+]2c(N)n(CC(=O)c3ccco3)c3ccccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-15-8-10-16(11-9-15)13-23-17-5-2-3-6-18(17)24(21(23)22)14-19(25)20-7-4-12-26-20/h2-12,22H,13-14H2,1H3/p+1
InChIKeyPOEIABZXNXGWKO-UHFFFAOYSA-O
MW346.41 g/mol
LogP3.34
Rot. Bonds5

About 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone

2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone (PubChem CID 4002263) has the molecular formula C21H20N3O2+ and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
PubChem CID4002263
Molecular FormulaC21H20N3O2+
Molecular Weight346.41 g/mol
Exact Mass346.16
IUPAC Name2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
SMILESCc1ccc(C[n+]2c(N)n(CC(=O)c3ccco3)c3ccccc32)cc1
InChIInChI=1S/C21H19N3O2/c1-15-8-10-16(11-9-15)13-23-17-5-2-3-6-18(17)24(21(23)22)14-19(25)20-7-4-12-26-20/h2-12,22H,13-14H2,1H3/p+1
InChIKeyPOEIABZXNXGWKO-UHFFFAOYSA-O
XLogP3.34
TPSA65.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
CID 44654834
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
CID 44658605
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070
1-(11-aminoundecyl)-3-benzylbenzimidazol-3-ium-2-amine;2-hydroxy-2-oxoacetate
CID 118753780
2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
CID 11410978
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 648019
methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate
CID 44552548
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
1-[2-(furan-2-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 62016952

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone?
The IUPAC name of 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone (CID 4002263) is 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone is Cc1ccc(C[n+]2c(N)n(CC(=O)c3ccco3)c3ccccc32)cc1.
What is the InChIKey of 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone?
The InChIKey is POEIABZXNXGWKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3O2/c1-15-8-10-16(11-9-15)13-23-17-5-2-3-6-18(17)24(21(23)22)14-19(25)20-7-4-12-26-20/h2-12,22H,13-14H2,1H3/p+1.
What are the key properties of 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone?
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone has a molecular weight of 346.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone is sourced from PubChem (CID 4002263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).