4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

C30H33N3O2 — CID 17004866

IUPAC4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)cc1
InChIInChI=1S/C30H33N3O2/c1-4-23-11-13-25(14-12-23)33-20-24(19-29(33)34)30-31-26-8-5-6-9-27(26)32(30)16-7-17-35-28-15-10-21(2)18-22(28)3/h5-6,8-15,18,24H,4,7,16-17,19-20H2,1-3H3
InChIKeyCXOAOSOOEGVROA-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.21
Rot. Bonds8

About 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (PubChem CID 17004866) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
PubChem CID17004866
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)cc1
InChIInChI=1S/C30H33N3O2/c1-4-23-11-13-25(14-12-23)33-20-24(19-29(33)34)30-31-26-8-5-6-9-27(26)32(30)16-7-17-35-28-15-10-21(2)18-22(28)3/h5-6,8-15,18,24H,4,7,16-17,19-20H2,1-3H3
InChIKeyCXOAOSOOEGVROA-UHFFFAOYSA-N
XLogP6.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814857
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753786
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775488
4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004073
1-(4-ethylphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004899
1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 7080382
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 17004855
1-cyclopropyl-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965117
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (CID 17004866) is 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is CCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccc(C)cc3C)CC2=O)cc1.
What is the InChIKey of 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The InChIKey is CXOAOSOOEGVROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-4-23-11-13-25(14-12-23)33-20-24(19-29(33)34)30-31-26-8-5-6-9-27(26)32(30)16-7-17-35-28-15-10-21(2)18-22(28)3/h5-6,8-15,18,24H,4,7,16-17,19-20H2,1-3H3.
What are the key properties of 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).