1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone

C21H23N3O — CID 57039483

IUPAC1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone
SMILESCCc1nc2cc(C(C)=O)ccc2n1-c1cccc(N2CCCC2)c1
InChIInChI=1S/C21H23N3O/c1-3-21-22-19-13-16(15(2)25)9-10-20(19)24(21)18-8-6-7-17(14-18)23-11-4-5-12-23/h6-10,13-14H,3-5,11-12H2,1-2H3
InChIKeyLILVXMJUXVHRQB-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.39
Rot. Bonds4

About 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone

1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone (PubChem CID 57039483) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone
PubChem CID57039483
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone
SMILESCCc1nc2cc(C(C)=O)ccc2n1-c1cccc(N2CCCC2)c1
InChIInChI=1S/C21H23N3O/c1-3-21-22-19-13-16(15(2)25)9-10-20(19)24(21)18-8-6-7-17(14-18)23-11-4-5-12-23/h6-10,13-14H,3-5,11-12H2,1-2H3
InChIKeyLILVXMJUXVHRQB-UHFFFAOYSA-N
XLogP4.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone?
The IUPAC name of 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone (CID 57039483) is 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone is CCc1nc2cc(C(C)=O)ccc2n1-c1cccc(N2CCCC2)c1.
What is the InChIKey of 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone?
The InChIKey is LILVXMJUXVHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-21-22-19-13-16(15(2)25)9-10-20(19)24(21)18-8-6-7-17(14-18)23-11-4-5-12-23/h6-10,13-14H,3-5,11-12H2,1-2H3.
What are the key properties of 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone?
1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-1-(3-pyrrolidin-1-ylphenyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 57039483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).