(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O2 — CID 42108740

IUPAC(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21
InChIInChI=1S/C28H29N3O2/c1-19-9-4-7-14-25(19)33-16-15-30-24-13-6-5-12-23(24)29-28(30)22-17-26(32)31(18-22)27-20(2)10-8-11-21(27)3/h4-14,22H,15-18H2,1-3H3/t22-/m1/s1
InChIKeyINDLABONRCQYKS-JOCHJYFZSA-N
MW439.56 g/mol
LogP5.56
Rot. Bonds6

About (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 42108740) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID42108740
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21
InChIInChI=1S/C28H29N3O2/c1-19-9-4-7-14-25(19)33-16-15-30-24-13-6-5-12-23(24)29-28(30)22-17-26(32)31(18-22)27-20(2)10-8-11-21(27)3/h4-14,22H,15-18H2,1-3H3/t22-/m1/s1
InChIKeyINDLABONRCQYKS-JOCHJYFZSA-N
XLogP5.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40792554
4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003170
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
1-(2,6-dimethylphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003176
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813546
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003223
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40814595
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 18811327
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964765
(4S)-1-(2,6-dimethylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 27407290
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813580

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 42108740) is (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21.
What is the InChIKey of (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is INDLABONRCQYKS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-9-4-7-14-25(19)33-16-15-30-24-13-6-5-12-23(24)29-28(30)22-17-26(32)31(18-22)27-20(2)10-8-11-21(27)3/h4-14,22H,15-18H2,1-3H3/t22-/m1/s1.
What are the key properties of (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 42108740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).