1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C17H21N3O — CID 53003193

IUPAC1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESC=C(C)Cn1c(C2CCCN2C(C)=O)nc2ccccc21
InChIInChI=1S/C17H21N3O/c1-12(2)11-20-15-8-5-4-7-14(15)18-17(20)16-9-6-10-19(16)13(3)21/h4-5,7-8,16H,1,6,9-11H2,2-3H3
InChIKeyHAQLYFVHJJROGL-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.30
Rot. Bonds3

About 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 53003193) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID53003193
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESC=C(C)Cn1c(C2CCCN2C(C)=O)nc2ccccc21
InChIInChI=1S/C17H21N3O/c1-12(2)11-20-15-8-5-4-7-14(15)18-17(20)16-9-6-10-19(16)13(3)21/h4-5,7-8,16H,1,6,9-11H2,2-3H3
InChIKeyHAQLYFVHJJROGL-UHFFFAOYSA-N
XLogP3.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 53003193) is 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is C=C(C)Cn1c(C2CCCN2C(C)=O)nc2ccccc21.
What is the InChIKey of 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is HAQLYFVHJJROGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(2)11-20-15-8-5-4-7-14(15)18-17(20)16-9-6-10-19(16)13(3)21/h4-5,7-8,16H,1,6,9-11H2,2-3H3.
What are the key properties of 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 283.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 53003193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).