4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

C29H31N3O2 — CID 17004855

IUPAC4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cc(C)cc(C)c3)CC2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-4-22-9-11-24(12-10-22)32-19-23(18-28(32)33)29-30-26-7-5-6-8-27(26)31(29)13-14-34-25-16-20(2)15-21(3)17-25/h5-12,15-17,23H,4,13-14,18-19H2,1-3H3
InChIKeyAFPQTNAMKJNCPF-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.82
Rot. Bonds7

About 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (PubChem CID 17004855) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
PubChem CID17004855
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cc(C)cc(C)c3)CC2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-4-22-9-11-24(12-10-22)32-19-23(18-28(32)33)29-30-26-7-5-6-8-27(26)31(29)13-14-34-25-16-20(2)15-21(3)17-25/h5-12,15-17,23H,4,13-14,18-19H2,1-3H3
InChIKeyAFPQTNAMKJNCPF-UHFFFAOYSA-N
XLogP5.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814165
(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015
1-(4-bromophenyl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004720
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814059
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964783
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 17004866
(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814672

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (CID 17004855) is 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is CCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cc(C)cc(C)c3)CC2=O)cc1.
What is the InChIKey of 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The InChIKey is AFPQTNAMKJNCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-22-9-11-24(12-10-22)32-19-23(18-28(32)33)29-30-26-7-5-6-8-27(26)31(29)13-14-34-25-16-20(2)15-21(3)17-25/h5-12,15-17,23H,4,13-14,18-19H2,1-3H3.
What are the key properties of 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).