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

C27H35N3O2 — CID 40773778

IUPAC(4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCCCN1C[C@H](c2nc3ccccc3n2CCCCOc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C27H35N3O2/c1-4-5-12-29-19-22(18-26(29)31)27-28-24-10-6-7-11-25(24)30(27)13-8-9-14-32-23-16-20(2)15-21(3)17-23/h6-7,10-11,15-17,22H,4-5,8-9,12-14,18-19H2,1-3H3/t22-/m1/s1
InChIKeyZBVPUPNQSOHMAU-JOCHJYFZSA-N
MW433.60 g/mol
LogP5.63
Rot. Bonds10

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

(4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40773778) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40773778
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCCCN1C[C@H](c2nc3ccccc3n2CCCCOc2cc(C)cc(C)c2)CC1=O
InChIInChI=1S/C27H35N3O2/c1-4-5-12-29-19-22(18-26(29)31)27-28-24-10-6-7-11-25(24)30(27)13-8-9-14-32-23-16-20(2)15-21(3)17-23/h6-7,10-11,15-17,22H,4-5,8-9,12-14,18-19H2,1-3H3/t22-/m1/s1
InChIKeyZBVPUPNQSOHMAU-JOCHJYFZSA-N
XLogP5.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.63
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-butyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16615154
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005801
1-butyl-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16615336
4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002423
1-butyl-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43842058
1-butyl-4-[1-[5-(2,6-dimethylphenyl)pentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 129255816
1-cyclohexyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005389
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002482
(4R)-1-butyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 95055110
1-ethyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002392
1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002391
4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002828

Frequently Asked Questions

What is the IUPAC name of (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40773778) is (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is CCCCN1C[C@H](c2nc3ccccc3n2CCCCOc2cc(C)cc(C)c2)CC1=O.
What is the InChIKey of (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is ZBVPUPNQSOHMAU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-4-5-12-29-19-22(18-26(29)31)27-28-24-10-6-7-11-25(24)30(27)13-8-9-14-32-23-16-20(2)15-21(3)17-23/h6-7,10-11,15-17,22H,4-5,8-9,12-14,18-19H2,1-3H3/t22-/m1/s1.
What are the key properties of (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 433.60 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-butyl-4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40773778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).