1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

C24H29N3O3 — CID 50751827

IUPAC1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(c2nc3ccccc3n2CC(O)COc2ccccc2)CC1=O
InChIInChI=1S/C24H29N3O3/c1-24(2,3)27-14-17(13-22(27)29)23-25-20-11-7-8-12-21(20)26(23)15-18(28)16-30-19-9-5-4-6-10-19/h4-12,17-18,28H,13-16H2,1-3H3
InChIKeyNATGAANZIRSCJU-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.59
Rot. Bonds6

About 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 50751827) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID50751827
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)(C)N1CC(c2nc3ccccc3n2CC(O)COc2ccccc2)CC1=O
InChIInChI=1S/C24H29N3O3/c1-24(2,3)27-14-17(13-22(27)29)23-25-20-11-7-8-12-21(20)26(23)15-18(28)16-30-19-9-5-4-6-10-19/h4-12,17-18,28H,13-16H2,1-3H3
InChIKeyNATGAANZIRSCJU-UHFFFAOYSA-N
XLogP3.59
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.59
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
(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571184
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
1-tert-butyl-4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841692
(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408199
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571177
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
(4R)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407824
(4S)-1-(4-ethylphenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902228
(4R)-1-(4-fluorophenyl)-4-[1-[(2S)-2-hydroxy-3-phenoxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27407865
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902168
(4R)-4-[1-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39115992

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 50751827) is 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is CC(C)(C)N1CC(c2nc3ccccc3n2CC(O)COc2ccccc2)CC1=O.
What is the InChIKey of 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is NATGAANZIRSCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-24(2,3)27-14-17(13-22(27)29)23-25-20-11-7-8-12-21(20)26(23)15-18(28)16-30-19-9-5-4-6-10-19/h4-12,17-18,28H,13-16H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 407.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 50751827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).