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

C28H29N3O2 — CID 40812682

IUPAC(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1
InChIInChI=1S/C28H29N3O2/c1-20-13-14-21(2)26(17-20)31-19-22(18-27(31)32)28-29-24-11-6-7-12-25(24)30(28)15-8-16-33-23-9-4-3-5-10-23/h3-7,9-14,17,22H,8,15-16,18-19H2,1-2H3/t22-/m1/s1
InChIKeyMLWWDAIPUXPTDD-JOCHJYFZSA-N
MW439.56 g/mol
LogP5.64
Rot. Bonds7

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

(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40812682) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40812682
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(C)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1
InChIInChI=1S/C28H29N3O2/c1-20-13-14-21(2)26(17-20)31-19-22(18-27(31)32)28-29-24-11-6-7-12-25(24)30(28)15-8-16-33-23-9-4-3-5-10-23/h3-7,9-14,17,22H,8,15-16,18-19H2,1-2H3/t22-/m1/s1
InChIKeyMLWWDAIPUXPTDD-JOCHJYFZSA-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

(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002914
(4S)-1-(2,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 51430290
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002939
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150
4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002680
(4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836155
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
1-(2,5-dimethylphenyl)-4-(1-ethylbenzimidazol-2-yl)pyrrolidin-2-one
CID 4753906
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 40812682) is (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(C)c(N2C[C@H](c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)c1.
What is the InChIKey of (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is MLWWDAIPUXPTDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-13-14-21(2)26(17-20)31-19-22(18-27(31)32)28-29-24-11-6-7-12-25(24)30(28)15-8-16-33-23-9-4-3-5-10-23/h3-7,9-14,17,22H,8,15-16,18-19H2,1-2H3/t22-/m1/s1.
What are the key properties of (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]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 (4R)-1-(2,5-dimethylphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40812682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).