1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C31H35N3O2 — CID 17005083

IUPAC1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCCCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1
InChIInChI=1S/C31H35N3O2/c1-4-5-10-24-14-16-26(17-15-24)34-21-25(20-30(34)35)31-32-27-11-6-7-12-28(27)33(31)18-19-36-29-13-8-9-22(2)23(29)3/h6-9,11-17,25H,4-5,10,18-21H2,1-3H3
InChIKeyZNEOPMVCDXJVGC-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.60
Rot. Bonds9

About 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005083) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17005083
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCCCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1
InChIInChI=1S/C31H35N3O2/c1-4-5-10-24-14-16-26(17-15-24)34-21-25(20-30(34)35)31-32-27-11-6-7-12-28(27)33(31)18-19-36-29-13-8-9-22(2)23(29)3/h6-9,11-17,25H,4-5,10,18-21H2,1-3H3
InChIKeyZNEOPMVCDXJVGC-UHFFFAOYSA-N
XLogP6.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005116
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002581
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17004627
1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004758
4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 17004361
1-(4-butylphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005120
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 17003746
(4R)-1-(2,6-dimethylphenyl)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42108740
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964792

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005083) is 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is CCCCc1ccc(N2CC(c3nc4ccccc4n3CCOc3cccc(C)c3C)CC2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is ZNEOPMVCDXJVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-4-5-10-24-14-16-26(17-15-24)34-21-25(20-30(34)35)31-32-27-11-6-7-12-28(27)33(31)18-19-36-29-13-8-9-22(2)23(29)3/h6-9,11-17,25H,4-5,10,18-21H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 481.64 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).