(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

C28H29N3O2 — CID 40813831

IUPAC(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-20-12-14-23(15-13-20)33-17-7-16-30-26-11-6-4-9-24(26)29-28(30)22-18-27(32)31(19-22)25-10-5-3-8-21(25)2/h3-6,8-15,22H,7,16-19H2,1-2H3/t22-/m0/s1
InChIKeyUIHMFCPTXSAILW-QFIPXVFZSA-N
MW439.56 g/mol
LogP5.64
Rot. Bonds7

About (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (PubChem CID 40813831) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
PubChem CID40813831
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-20-12-14-23(15-13-20)33-17-7-16-30-26-11-6-4-9-24(26)29-28(30)22-18-27(32)31(19-22)25-10-5-3-8-21(25)2/h3-6,8-15,22H,7,16-19H2,1-2H3/t22-/m0/s1
InChIKeyUIHMFCPTXSAILW-QFIPXVFZSA-N
XLogP5.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.64
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-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002680
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150
(4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836155
(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812682
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002662
1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003512
4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002914
1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002939
(4R)-1-(2-bromophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814623
1-(2,6-dimethylphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003176

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (CID 40813831) is (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The InChIKey is UIHMFCPTXSAILW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-12-14-23(15-13-20)33-17-7-16-30-26-11-6-4-9-24(26)29-28(30)22-18-27(32)31(19-22)25-10-5-3-8-21(25)2/h3-6,8-15,22H,7,16-19H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40813831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).