(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one

C26H33N3O — CID 94371555

IUPAC(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21
InChIInChI=1S/C26H33N3O/c1-3-4-5-6-7-10-17-28-24-12-9-8-11-23(24)27-26(28)21-18-25(30)29(19-21)22-15-13-20(2)14-16-22/h8-9,11-16,21H,3-7,10,17-19H2,1-2H3/t21-/m0/s1
InChIKeyKRKIVNMLBZEZOA-NRFANRHFSA-N
MW403.57 g/mol
LogP6.23
Rot. Bonds9

About (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one

(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 94371555) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID94371555
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21
InChIInChI=1S/C26H33N3O/c1-3-4-5-6-7-10-17-28-24-12-9-8-11-23(24)27-26(28)21-18-25(30)29(19-21)22-15-13-20(2)14-16-22/h8-9,11-16,21H,3-7,10,17-19H2,1-2H3/t21-/m0/s1
InChIKeyKRKIVNMLBZEZOA-NRFANRHFSA-N
XLogP6.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 3841215
1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17004183
1-(4-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889124
1-(4-chlorophenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889044
1-(4-chlorophenyl)-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889038
(4S)-1-(4-fluorophenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698975
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 7080382
(4R)-1-(4-bromophenyl)-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080478
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
(4S)-1-(2,6-dimethylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 27407290
1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 19242434
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 17002249

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one (CID 94371555) is (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is KRKIVNMLBZEZOA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N3O/c1-3-4-5-6-7-10-17-28-24-12-9-8-11-23(24)27-26(28)21-18-25(30)29(19-21)22-15-13-20(2)14-16-22/h8-9,11-16,21H,3-7,10,17-19H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one?
(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 403.57 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 94371555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).