(4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O3 — CID 40792554

IUPAC(4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1OCCn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21
InChIInChI=1S/C28H29N3O3/c1-19-9-8-10-20(2)27(19)31-18-21(17-26(31)32)28-29-22-11-4-5-12-23(22)30(28)15-16-34-25-14-7-6-13-24(25)33-3/h4-14,21H,15-18H2,1-3H3/t21-/m0/s1
InChIKeyHHUCMJLSUVTCKZ-NRFANRHFSA-N
MW455.56 g/mol
LogP5.26
Rot. Bonds7

About (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40792554) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40792554
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1OCCn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21
InChIInChI=1S/C28H29N3O3/c1-19-9-8-10-20(2)27(19)31-18-21(17-26(31)32)28-29-22-11-4-5-12-23(22)30(28)15-16-34-25-14-7-6-13-24(25)33-3/h4-14,21H,15-18H2,1-3H3/t21-/m0/s1
InChIKeyHHUCMJLSUVTCKZ-NRFANRHFSA-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

(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42108740
4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003170
1-(2,6-dimethylphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003176
(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813551
1-(4-fluorophenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 3160034
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003223
(4R)-1-(2,5-dimethoxyphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814702
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813546
4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002299
(4S)-1-(2,6-dimethylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 27407290

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40792554) is (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1OCCn1c([C@H]2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is HHUCMJLSUVTCKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-9-8-10-20(2)27(19)31-18-21(17-26(31)32)28-29-22-11-4-5-12-23(22)30(28)15-16-34-25-14-7-6-13-24(25)33-3/h4-14,21H,15-18H2,1-3H3/t21-/m0/s1.
What are the key properties of (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-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 (4S)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40792554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).