2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile

C20H26N4O — CID 174698681

IUPAC2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCCCc1nc2cc(C#N)ccc2n1CN1CCC(CC(C)=O)C1
InChIInChI=1S/C20H26N4O/c1-3-4-5-20-22-18-11-16(12-21)6-7-19(18)24(20)14-23-9-8-17(13-23)10-15(2)25/h6-7,11,17H,3-5,8-10,13-14H2,1-2H3
InChIKeyAVEINTGLLKFRPB-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.51
Rot. Bonds7

About 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile

2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 174698681) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID174698681
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile
SMILESCCCCc1nc2cc(C#N)ccc2n1CN1CCC(CC(C)=O)C1
InChIInChI=1S/C20H26N4O/c1-3-4-5-20-22-18-11-16(12-21)6-7-19(18)24(20)14-23-9-8-17(13-23)10-15(2)25/h6-7,11,17H,3-5,8-10,13-14H2,1-2H3
InChIKeyAVEINTGLLKFRPB-UHFFFAOYSA-N
XLogP3.51
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile (CID 174698681) is 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile is CCCCc1nc2cc(C#N)ccc2n1CN1CCC(CC(C)=O)C1.
What is the InChIKey of 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is AVEINTGLLKFRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-4-5-20-22-18-11-16(12-21)6-7-19(18)24(20)14-23-9-8-17(13-23)10-15(2)25/h6-7,11,17H,3-5,8-10,13-14H2,1-2H3.
What are the key properties of 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile?
2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 338.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[[3-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 174698681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).