2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol

C20H19ClN3O2+ — CID 5038749

IUPAC2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
SMILESNc1n(CC(O)c2ccco2)c2ccccc2[n+]1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c21-15-9-7-14(8-10-15)12-23-16-4-1-2-5-17(16)24(20(23)22)13-18(25)19-6-3-11-26-19/h1-11,18,22,25H,12-13H2/p+1
InChIKeySLBPOUTXKRGMHU-UHFFFAOYSA-O
MW368.84 g/mol
LogP3.54
Rot. Bonds5

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

2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol (PubChem CID 5038749) has the molecular formula C20H19ClN3O2+ and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol.

Molecular Properties

Compound Name2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
PubChem CID5038749
Molecular FormulaC20H19ClN3O2+
Molecular Weight368.84 g/mol
Exact Mass368.12
IUPAC Name2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
SMILESNc1n(CC(O)c2ccco2)c2ccccc2[n+]1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2/c21-15-9-7-14(8-10-15)12-23-16-4-1-2-5-17(16)24(20(23)22)13-18(25)19-6-3-11-26-19/h1-11,18,22,25H,12-13H2/p+1
InChIKeySLBPOUTXKRGMHU-UHFFFAOYSA-O
XLogP3.54
TPSA68.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.54
H-Bond Donors ≤ 52
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-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
CID 44658605
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone bromide
CID 44654834
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
CID 44654825
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
CID 6940259
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188
(2S)-1-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 7093397
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 4529571
(1R)-2-[2-amino-3-[(2-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(3,4-dichlorophenyl)ethanol
CID 40905532
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol?
The IUPAC name of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol (CID 5038749) is 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol.
What is the SMILES notation for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol?
The canonical SMILES for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol is Nc1n(CC(O)c2ccco2)c2ccccc2[n+]1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol?
The InChIKey is SLBPOUTXKRGMHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClN3O2/c21-15-9-7-14(8-10-15)12-23-16-4-1-2-5-17(16)24(20(23)22)13-18(25)19-6-3-11-26-19/h1-11,18,22,25H,12-13H2/p+1.
What are the key properties of 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol?
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol has a molecular weight of 368.84 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol is sourced from PubChem (CID 5038749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).