(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

C25H29N3O3 — CID 92902278

IUPAC(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C25H29N3O3/c1-4-9-27-14-19(13-24(27)30)25-26-22-7-5-6-8-23(22)28(25)15-20(29)16-31-21-11-17(2)10-18(3)12-21/h4-8,10-12,19-20,29H,1,9,13-16H2,2-3H3/t19-,20-/m0/s1
InChIKeyGYQDGLPUFPGBLF-PMACEKPBSA-N
MW419.53 g/mol
LogP3.59
Rot. Bonds8

About (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one

(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 92902278) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID92902278
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C25H29N3O3/c1-4-9-27-14-19(13-24(27)30)25-26-22-7-5-6-8-23(22)28(25)15-20(29)16-31-21-11-17(2)10-18(3)12-21/h4-8,10-12,19-20,29H,1,9,13-16H2,2-3H3/t19-,20-/m0/s1
InChIKeyGYQDGLPUFPGBLF-PMACEKPBSA-N
XLogP3.59
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[1-[(2R)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 92902281
(4S)-4-[1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408145
(4R)-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 27408154
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 92902217
(4R)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 92902193
(4R)-4-[1-[(2R)-2-methylbutyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 95116878
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177
(4S)-1-benzyl-4-[1-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408319
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
(4R)-4-[1-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407351
(4R)-1-tert-butyl-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408178
(4R)-1-benzyl-4-[1-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902265

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one (CID 92902278) is (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)cc(C)c2)CC1=O.
What is the InChIKey of (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is GYQDGLPUFPGBLF-PMACEKPBSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-9-27-14-19(13-24(27)30)25-26-22-7-5-6-8-23(22)28(25)15-20(29)16-31-21-11-17(2)10-18(3)12-21/h4-8,10-12,19-20,29H,1,9,13-16H2,2-3H3/t19-,20-/m0/s1.
What are the key properties of (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one?
(4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 419.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 92902278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).