1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C25H29N3O2 — CID 50745322

IUPAC1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC=CCc1ccccc1OCCn1c(C2CCCN2C(=O)CC)nc2ccccc21
InChIInChI=1S/C25H29N3O2/c1-3-10-19-11-5-8-15-23(19)30-18-17-28-21-13-7-6-12-20(21)26-25(28)22-14-9-16-27(22)24(29)4-2/h3,5-8,11-13,15,22H,1,4,9-10,14,16-18H2,2H3
InChIKeyXEMASCMAGOIEPF-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.92
Rot. Bonds8

About 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 50745322) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID50745322
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC=CCc1ccccc1OCCn1c(C2CCCN2C(=O)CC)nc2ccccc21
InChIInChI=1S/C25H29N3O2/c1-3-10-19-11-5-8-15-23(19)30-18-17-28-21-13-7-6-12-20(21)26-25(28)22-14-9-16-27(22)24(29)4-2/h3,5-8,11-13,15,22H,1,4,9-10,14,16-18H2,2H3
InChIKeyXEMASCMAGOIEPF-UHFFFAOYSA-N
XLogP4.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 50745323
1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571174
1-[(2R)-2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735857
1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735816
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92721055
1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 39115786
1-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 43837383
1-[(2R)-2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92901885
1-[(2R)-2-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735820
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735851
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571306

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 50745322) is 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is C=CCc1ccccc1OCCn1c(C2CCCN2C(=O)CC)nc2ccccc21.
What is the InChIKey of 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is XEMASCMAGOIEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-10-19-11-5-8-15-23(19)30-18-17-28-21-13-7-6-12-20(21)26-25(28)22-14-9-16-27(22)24(29)4-2/h3,5-8,11-13,15,22H,1,4,9-10,14,16-18H2,2H3.
What are the key properties of 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 50745322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).