4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one

C22H26N3O+ — CID 4201304

IUPAC4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one
SMILESCC(C)CC[n+]1c(C2CC(=O)N(c3ccccc3)C2)[nH]c2ccccc21
InChIInChI=1S/C22H25N3O/c1-16(2)12-13-24-20-11-7-6-10-19(20)23-22(24)17-14-21(26)25(15-17)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/p+1
InChIKeyVIFKEKJVNJUFFE-UHFFFAOYSA-O
MW348.47 g/mol
LogP4.02
Rot. Bonds5

About 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one

4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one (PubChem CID 4201304) has the molecular formula C22H26N3O+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one
PubChem CID4201304
Molecular FormulaC22H26N3O+
Molecular Weight348.47 g/mol
Exact Mass348.21
IUPAC Name4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one
SMILESCC(C)CC[n+]1c(C2CC(=O)N(c3ccccc3)C2)[nH]c2ccccc21
InChIInChI=1S/C22H25N3O/c1-16(2)12-13-24-20-11-7-6-10-19(20)23-22(24)17-14-21(26)25(15-17)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/p+1
InChIKeyVIFKEKJVNJUFFE-UHFFFAOYSA-O
XLogP4.02
TPSA39.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one
CID 4995525
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(3-methylbutyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969243
(4S)-4-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)pyrrolidin-2-one
CID 7080465
4-(1H-benzimidazol-2-yl)-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 3806388
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
CID 50837316
(4S)-4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080677
4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one;hydrochloride
CID 163330053
1-phenyl-4-[5-(1-phenylpropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 53183294
(4S)-1-(4-chlorophenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40698944
4-(1H-benzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 3159987

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one (CID 4201304) is 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one is CC(C)CC[n+]1c(C2CC(=O)N(c3ccccc3)C2)[nH]c2ccccc21.
What is the InChIKey of 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is VIFKEKJVNJUFFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O/c1-16(2)12-13-24-20-11-7-6-10-19(20)23-22(24)17-14-21(26)25(15-17)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/p+1.
What are the key properties of 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one?
4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 348.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylbutyl)-1H-benzimidazol-3-ium-2-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 4201304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).