4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one

C30H33N3O2 — CID 17002914

IUPAC4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCCn2c(C3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)c1
InChIInChI=1S/C30H33N3O2/c1-20-10-11-27(23(4)15-20)33-19-24(18-29(33)34)30-31-26-8-5-6-9-28(26)32(30)12-7-13-35-25-16-21(2)14-22(3)17-25/h5-6,8-11,14-17,24H,7,12-13,18-19H2,1-4H3
InChIKeySSVUHPIERHVFAJ-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.26
Rot. Bonds7

About 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one

4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 17002914) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID17002914
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(OCCCn2c(C3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)c1
InChIInChI=1S/C30H33N3O2/c1-20-10-11-27(23(4)15-20)33-19-24(18-29(33)34)30-31-26-8-5-6-9-28(26)32(30)12-7-13-35-25-16-21(2)14-22(3)17-25/h5-6,8-11,14-17,24H,7,12-13,18-19H2,1-4H3
InChIKeySSVUHPIERHVFAJ-UHFFFAOYSA-N
XLogP6.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.26
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

1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002939
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986
(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812682
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002828
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002887
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
1-(2,4-dimethylphenyl)-4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002892
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814059
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (CID 17002914) is 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one is Cc1cc(C)cc(OCCCn2c(C3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)c1.
What is the InChIKey of 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is SSVUHPIERHVFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20-10-11-27(23(4)15-20)33-19-24(18-29(33)34)30-31-26-8-5-6-9-28(26)32(30)12-7-13-35-25-16-21(2)14-22(3)17-25/h5-6,8-11,14-17,24H,7,12-13,18-19H2,1-4H3.
What are the key properties of 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 467.61 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17002914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).