1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C25H31N3O2 — CID 39115804

IUPAC1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O2/c1-18(29)27-15-7-10-23(27)24-26-21-8-5-6-9-22(21)28(24)16-17-30-20-13-11-19(12-14-20)25(2,3)4/h5-6,8-9,11-14,23H,7,10,15-17H2,1-4H3/t23-/m0/s1
InChIKeyGAHSKGQNNPHRIX-QHCPKHFHSA-N
MW405.54 g/mol
LogP5.10
Rot. Bonds5

About 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 39115804) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID39115804
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O2/c1-18(29)27-15-7-10-23(27)24-26-21-8-5-6-9-22(21)28(24)16-17-30-20-13-11-19(12-14-20)25(2,3)4/h5-6,8-9,11-14,23H,7,10,15-17H2,1-4H3/t23-/m0/s1
InChIKeyGAHSKGQNNPHRIX-QHCPKHFHSA-N
XLogP5.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264733
1-[(2R)-2-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735897
1-[(2S)-2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735916
1-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264748
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735900
1-[(2S)-2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92901877
1-[(2R)-2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92901885
1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 53003193
1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 42108786
1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735816
1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264735
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735851

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 39115804) is 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GAHSKGQNNPHRIX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(29)27-15-7-10-23(27)24-26-21-8-5-6-9-22(21)28(24)16-17-30-20-13-11-19(12-14-20)25(2,3)4/h5-6,8-9,11-14,23H,7,10,15-17H2,1-4H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 405.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 39115804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).