N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide

C20H24N3O+ — CID 3714979

IUPACN-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide
SMILESCCCC(=O)NCCc1[nH]c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C20H23N3O/c1-2-8-20(24)21-14-13-19-22-17-11-6-7-12-18(17)23(19)15-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,21,24)/p+1
InChIKeyQKNIIGURSARFDB-UHFFFAOYSA-O
MW322.43 g/mol
LogP2.96
Rot. Bonds7

About N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide

N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide (PubChem CID 3714979) has the molecular formula C20H24N3O+ and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide.

Molecular Properties

Compound NameN-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide
PubChem CID3714979
Molecular FormulaC20H24N3O+
Molecular Weight322.43 g/mol
Exact Mass322.19
IUPAC NameN-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide
SMILESCCCC(=O)NCCc1[nH]c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C20H23N3O/c1-2-8-20(24)21-14-13-19-22-17-11-6-7-12-18(17)23(19)15-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,21,24)/p+1
InChIKeyQKNIIGURSARFDB-UHFFFAOYSA-O
XLogP2.96
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
N-(2-phenylethyl)butanamide;sulfuryl dichloride
CID 163813551
5-oxo-N-(2-phenylethyl)octanamide
CID 90063979
N-[2-(2-benzyl-1H-indol-3-yl)ethyl]hexanamide
CID 57340104
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312
N'-[2-(diethylamino)ethyl]-N-(2-phenylethyl)butanediamide
CID 51362720

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide?
The IUPAC name of N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide (CID 3714979) is N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide.
What is the SMILES notation for N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide?
The canonical SMILES for N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide is CCCC(=O)NCCc1[nH]c2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide?
The InChIKey is QKNIIGURSARFDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O/c1-2-8-20(24)21-14-13-19-22-17-11-6-7-12-18(17)23(19)15-16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,21,24)/p+1.
What are the key properties of N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide?
N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide has a molecular weight of 322.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide is sourced from PubChem (CID 3714979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).