(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one

C30H33N3O2 — CID 40813705

IUPAC(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O
InChIInChI=1S/C30H33N3O2/c1-4-23-13-5-7-15-26(23)33-20-24(19-28(33)34)30-31-25-14-6-8-16-27(25)32(30)17-10-18-35-29-21(2)11-9-12-22(29)3/h5-9,11-16,24H,4,10,17-20H2,1-3H3/t24-/m0/s1
InChIKeyJHUJIHWQTTXVOX-DEOSSOPVSA-N
MW467.61 g/mol
LogP6.21
Rot. Bonds8

About (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one

(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one (PubChem CID 40813705) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
PubChem CID40813705
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O
InChIInChI=1S/C30H33N3O2/c1-4-23-13-5-7-15-26(23)33-20-24(19-28(33)34)30-31-25-14-6-8-16-27(25)32(30)17-10-18-35-29-21(2)11-9-12-22(29)3/h5-9,11-16,24H,4,10,17-20H2,1-3H3/t24-/m0/s1
InChIKeyJHUJIHWQTTXVOX-DEOSSOPVSA-N
XLogP6.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889370
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002662
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004050
(4S)-1-(2-chlorophenyl)-4-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813469
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 4754494
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 18811327
1-(1,3-benzodioxol-5-yl)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964956
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40692501
1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
CID 16957201
4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002680
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889386

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one (CID 40813705) is (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one is CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O.
What is the InChIKey of (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
The InChIKey is JHUJIHWQTTXVOX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-4-23-13-5-7-15-26(23)33-20-24(19-28(33)34)30-31-25-14-6-8-16-27(25)32(30)17-10-18-35-29-21(2)11-9-12-22(29)3/h5-9,11-16,24H,4,10,17-20H2,1-3H3/t24-/m0/s1.
What are the key properties of (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40813705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).