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

C28H29N3O3 — CID 40814672

IUPAC(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O3/c1-19-14-20(2)16-22(15-19)31-18-21(17-27(31)32)28-29-25-6-4-5-7-26(25)30(28)12-13-34-24-10-8-23(33-3)9-11-24/h4-11,14-16,21H,12-13,17-18H2,1-3H3/t21-/m1/s1
InChIKeyYYRQQTMQHIUUPE-OAQYLSRUSA-N
MW455.56 g/mol
LogP5.26
Rot. Bonds7

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

(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40814672) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40814672
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O3/c1-19-14-20(2)16-22(15-19)31-18-21(17-27(31)32)28-29-25-6-4-5-7-26(25)30(28)12-13-34-24-10-8-23(33-3)9-11-24/h4-11,14-16,21H,12-13,17-18H2,1-3H3/t21-/m1/s1
InChIKeyYYRQQTMQHIUUPE-OAQYLSRUSA-N
XLogP5.26
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
(4R)-1-(4-ethoxyphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775581
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
1-(3,5-dimethylphenyl)-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004261
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
1-(3-fluorophenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242518
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
1-(3,5-dimethylphenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17004244
(4R)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40841127
4-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002555
1-(3,5-dimethylphenyl)-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004267
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40814672) is (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)nc3ccccc32)cc1.
What is the InChIKey of (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is YYRQQTMQHIUUPE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-14-20(2)16-22(15-19)31-18-21(17-27(31)32)28-29-25-6-4-5-7-26(25)30(28)12-13-34-24-10-8-23(33-3)9-11-24/h4-11,14-16,21H,12-13,17-18H2,1-3H3/t21-/m1/s1.
What are the key properties of (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3,5-dimethylphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40814672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).