1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile

C24H25N5O — CID 22349287

IUPAC1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile
SMILESC=C(C)n1c(=O)n(Cc2nc3cc(C#N)ccc3n2CCC(C)C)c2ccccc21
InChIInChI=1S/C24H25N5O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16H,3,11-12,15H2,1-2,4H3
InChIKeyJXWBMANFERVGMP-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.61
Rot. Bonds6

About 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile

1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile (PubChem CID 22349287) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile
PubChem CID22349287
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile
SMILESC=C(C)n1c(=O)n(Cc2nc3cc(C#N)ccc3n2CCC(C)C)c2ccccc21
InChIInChI=1S/C24H25N5O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16H,3,11-12,15H2,1-2,4H3
InChIKeyJXWBMANFERVGMP-UHFFFAOYSA-N
XLogP4.61
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile (CID 22349287) is 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile is C=C(C)n1c(=O)n(Cc2nc3cc(C#N)ccc3n2CCC(C)C)c2ccccc21.
What is the InChIKey of 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is JXWBMANFERVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16H,3,11-12,15H2,1-2,4H3.
What are the key properties of 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile?
1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 399.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 22349287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).