3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile

C22H24N4O2 — CID 170059771

IUPAC3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile
SMILESC[C@](O)(CC(O)Nc1nc2ccc(C#N)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C22H24N4O2/c1-22(28,16-6-3-2-4-7-16)13-20(27)25-21-24-18-11-10-15(14-23)12-19(18)26(21)17-8-5-9-17/h2-4,6-7,10-12,17,20,27-28H,5,8-9,13H2,1H3,(H,24,25)/t20?,22-/m0/s1
InChIKeyJKXNZIVTJPXGNO-IAXKEJLGSA-N
MW376.46 g/mol
LogP3.66
Rot. Bonds6

About 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile

3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile (PubChem CID 170059771) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile
PubChem CID170059771
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile
SMILESC[C@](O)(CC(O)Nc1nc2ccc(C#N)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C22H24N4O2/c1-22(28,16-6-3-2-4-7-16)13-20(27)25-21-24-18-11-10-15(14-23)12-19(18)26(21)17-8-5-9-17/h2-4,6-7,10-12,17,20,27-28H,5,8-9,13H2,1H3,(H,24,25)/t20?,22-/m0/s1
InChIKeyJKXNZIVTJPXGNO-IAXKEJLGSA-N
XLogP3.66
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile?
The IUPAC name of 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile (CID 170059771) is 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile is C[C@](O)(CC(O)Nc1nc2ccc(C#N)cc2n1C1CCC1)c1ccccc1.
What is the InChIKey of 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile?
The InChIKey is JKXNZIVTJPXGNO-IAXKEJLGSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-22(28,16-6-3-2-4-7-16)13-20(27)25-21-24-18-11-10-15(14-23)12-19(18)26(21)17-8-5-9-17/h2-4,6-7,10-12,17,20,27-28H,5,8-9,13H2,1H3,(H,24,25)/t20?,22-/m0/s1.
What are the key properties of 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile?
3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile is sourced from PubChem (CID 170059771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).