4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile

C27H29N5O — CID 164620406

IUPAC4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile
SMILESCCN(CC)Cc1cc(C)cc(Nc2nc3ccccc3n2Cc2ccc(C#N)cc2)c1O
InChIInChI=1S/C27H29N5O/c1-4-31(5-2)18-22-14-19(3)15-24(26(22)33)30-27-29-23-8-6-7-9-25(23)32(27)17-21-12-10-20(16-28)11-13-21/h6-15,33H,4-5,17-18H2,1-3H3,(H,29,30)
InChIKeyAISOMPBRWMUYKR-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.56
Rot. Bonds8

About 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile

4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 164620406) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile
PubChem CID164620406
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile
SMILESCCN(CC)Cc1cc(C)cc(Nc2nc3ccccc3n2Cc2ccc(C#N)cc2)c1O
InChIInChI=1S/C27H29N5O/c1-4-31(5-2)18-22-14-19(3)15-24(26(22)33)30-27-29-23-8-6-7-9-25(23)32(27)17-21-12-10-20(16-28)11-13-21/h6-15,33H,4-5,17-18H2,1-3H3,(H,29,30)
InChIKeyAISOMPBRWMUYKR-UHFFFAOYSA-N
XLogP5.56
TPSA77.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile (CID 164620406) is 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile is CCN(CC)Cc1cc(C)cc(Nc2nc3ccccc3n2Cc2ccc(C#N)cc2)c1O.
What is the InChIKey of 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is AISOMPBRWMUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-4-31(5-2)18-22-14-19(3)15-24(26(22)33)30-27-29-23-8-6-7-9-25(23)32(27)17-21-12-10-20(16-28)11-13-21/h6-15,33H,4-5,17-18H2,1-3H3,(H,29,30).
What are the key properties of 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile?
4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 439.56 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(diethylaminomethyl)-2-hydroxy-5-methylanilino]benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 164620406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).