4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile

C21H20N6O — CID 18334737

IUPAC4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21
InChIInChI=1S/C21H20N6O/c1-15(2)27-18-9-11-23-13-19(18)26(21(27)28)14-20-24-16-7-3-4-8-17(16)25(20)12-6-5-10-22/h3-4,7-9,11,13H,1,5-6,12,14H2,2H3
InChIKeyNULIMIIRXNASKD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile

4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 18334737) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
PubChem CID18334737
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21
InChIInChI=1S/C21H20N6O/c1-15(2)27-18-9-11-23-13-19(18)26(21(27)28)14-20-24-16-7-3-4-8-17(16)25(20)12-6-5-10-22/h3-4,7-9,11,13H,1,5-6,12,14H2,2H3
InChIKeyNULIMIIRXNASKD-UHFFFAOYSA-N
XLogP3.39
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (CID 18334737) is 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21.
What is the InChIKey of 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is NULIMIIRXNASKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-15(2)27-18-9-11-23-13-19(18)26(21(27)28)14-20-24-16-7-3-4-8-17(16)25(20)12-6-5-10-22/h3-4,7-9,11,13H,1,5-6,12,14H2,2H3.
What are the key properties of 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 372.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-oxo-1-prop-1-en-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 18334737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).