(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

C26H33N3O3 — CID 27408205

IUPAC(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)c1
InChIInChI=1S/C26H33N3O3/c1-17-10-11-18(2)23(12-17)32-16-20(30)15-28-22-9-7-6-8-21(22)27-25(28)19-13-24(31)29(14-19)26(3,4)5/h6-12,19-20,30H,13-16H2,1-5H3/t19-,20+/m1/s1
InChIKeyNVUQXGZDKFTPTA-UXHICEINSA-N
MW435.57 g/mol
LogP4.21
Rot. Bonds6

About (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 27408205) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID27408205
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)c1
InChIInChI=1S/C26H33N3O3/c1-17-10-11-18(2)23(12-17)32-16-20(30)15-28-22-9-7-6-8-21(22)27-25(28)19-13-24(31)29(14-19)26(3,4)5/h6-12,19-20,30H,13-16H2,1-5H3/t19-,20+/m1/s1
InChIKeyNVUQXGZDKFTPTA-UXHICEINSA-N
XLogP4.21
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-tert-butyl-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408178
1-tert-butyl-4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841692
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571177
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902148
1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 50751827
(4R)-1-(4-chlorophenyl)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408134
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408154
(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408199
(4R)-4-[1-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 97263273
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183

Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 27408205) is (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C)c(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(C(C)(C)C)C3)nc3ccccc32)c1.
What is the InChIKey of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is NVUQXGZDKFTPTA-UXHICEINSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-17-10-11-18(2)23(12-17)32-16-20(30)15-28-22-9-7-6-8-21(22)27-25(28)19-13-24(31)29(14-19)26(3,4)5/h6-12,19-20,30H,13-16H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 435.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 27408205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).