4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide

C20H21N5O — CID 172634410

IUPAC4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(CNc2nc3c(C#N)cccc3[nH]2)cc1
InChIInChI=1S/C20H21N5O/c1-13(2)11-22-19(26)15-8-6-14(7-9-15)12-23-20-24-17-5-3-4-16(10-21)18(17)25-20/h3-9,13H,11-12H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyIBBLEYOLHQQJAU-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.43
Rot. Bonds6

About 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide

4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 172634410) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide
PubChem CID172634410
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(CNc2nc3c(C#N)cccc3[nH]2)cc1
InChIInChI=1S/C20H21N5O/c1-13(2)11-22-19(26)15-8-6-14(7-9-15)12-23-20-24-17-5-3-4-16(10-21)18(17)25-20/h3-9,13H,11-12H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyIBBLEYOLHQQJAU-UHFFFAOYSA-N
XLogP3.43
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide (CID 172634410) is 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(CNc2nc3c(C#N)cccc3[nH]2)cc1.
What is the InChIKey of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is IBBLEYOLHQQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13(2)11-22-19(26)15-8-6-14(7-9-15)12-23-20-24-17-5-3-4-16(10-21)18(17)25-20/h3-9,13H,11-12H2,1-2H3,(H,22,26)(H2,23,24,25).
What are the key properties of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide?
4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 347.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 172634410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).