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

C29H31N3O2 — CID 17002887

IUPAC4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)c(C)c1
InChIInChI=1S/C29H31N3O2/c1-19-10-12-25(22(4)15-19)32-18-23(17-28(32)33)29-30-24-7-5-6-8-26(24)31(29)13-14-34-27-16-20(2)9-11-21(27)3/h5-12,15-16,23H,13-14,17-18H2,1-4H3
InChIKeyVRBFFIGJPBXZOR-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.87
Rot. Bonds6

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

4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 17002887) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID17002887
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)c(C)c1
InChIInChI=1S/C29H31N3O2/c1-19-10-12-25(22(4)15-19)32-18-23(17-28(32)33)29-30-24-7-5-6-8-26(24)31(29)13-14-34-27-16-20(2)9-11-21(27)3/h5-12,15-16,23H,13-14,17-18H2,1-4H3
InChIKeyVRBFFIGJPBXZOR-UHFFFAOYSA-N
XLogP5.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-4-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002889
1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002892
1-(5-chloro-2-methoxyphenyl)-4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17027750
1-(2-bromophenyl)-4-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003305
4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002914
1-(2-chlorophenyl)-4-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889281
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 19242500
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002939
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (CID 17002887) is 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(c3nc4ccccc4n3CCOc3cc(C)ccc3C)CC2=O)c(C)c1.
What is the InChIKey of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is VRBFFIGJPBXZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19-10-12-25(22(4)15-19)32-18-23(17-28(32)33)29-30-24-7-5-6-8-26(24)31(29)13-14-34-27-16-20(2)9-11-21(27)3/h5-12,15-16,23H,13-14,17-18H2,1-4H3.
What are the key properties of 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17002887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).