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

C28H29N3O2 — CID 35179890

IUPAC(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C28H29N3O2/c1-19-7-6-8-23(14-19)31-18-22(17-27(31)32)28-29-25-9-4-5-10-26(25)30(28)11-12-33-24-15-20(2)13-21(3)16-24/h4-10,13-16,22H,11-12,17-18H2,1-3H3/t22-/m1/s1
InChIKeyFDHXXENNNGTWEV-JOCHJYFZSA-N
MW439.56 g/mol
LogP5.56
Rot. Bonds6

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

(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 35179890) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID35179890
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1
InChIInChI=1S/C28H29N3O2/c1-19-7-6-8-23(14-19)31-18-22(17-27(31)32)28-29-25-9-4-5-10-26(25)30(28)11-12-33-24-15-20(2)13-21(3)16-24/h4-10,13-16,22H,11-12,17-18H2,1-3H3/t22-/m1/s1
InChIKeyFDHXXENNNGTWEV-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

(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
(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
(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814672
1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753955
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 17004855
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
(4R)-1-(3-chlorophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813563
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004050

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one (CID 35179890) is (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cc(C)cc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)c1.
What is the InChIKey of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is FDHXXENNNGTWEV-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-7-6-8-23(14-19)31-18-22(17-27(31)32)28-29-25-9-4-5-10-26(25)30(28)11-12-33-24-15-20(2)13-21(3)16-24/h4-10,13-16,22H,11-12,17-18H2,1-3H3/t22-/m1/s1.
What are the key properties of (4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one?
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)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)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 35179890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).