6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol

C26H29FN4O — CID 164629210

IUPAC6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol
SMILESCCN(CC)Cc1ccc(C)c(Nc2nc3ccccc3n2Cc2ccc(F)cc2)c1O
InChIInChI=1S/C26H29FN4O/c1-4-30(5-2)17-20-13-10-18(3)24(25(20)32)29-26-28-22-8-6-7-9-23(22)31(26)16-19-11-14-21(27)15-12-19/h6-15,32H,4-5,16-17H2,1-3H3,(H,28,29)
InChIKeyPBFZVYAQFNJVTH-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.82
Rot. Bonds8

About 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol

6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol (PubChem CID 164629210) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol
PubChem CID164629210
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol
SMILESCCN(CC)Cc1ccc(C)c(Nc2nc3ccccc3n2Cc2ccc(F)cc2)c1O
InChIInChI=1S/C26H29FN4O/c1-4-30(5-2)17-20-13-10-18(3)24(25(20)32)29-26-28-22-8-6-7-9-23(22)31(26)16-19-11-14-21(27)15-12-19/h6-15,32H,4-5,16-17H2,1-3H3,(H,28,29)
InChIKeyPBFZVYAQFNJVTH-UHFFFAOYSA-N
XLogP5.82
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol?
The IUPAC name of 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol (CID 164629210) is 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol.
What is the SMILES notation for 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol?
The canonical SMILES for 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol is CCN(CC)Cc1ccc(C)c(Nc2nc3ccccc3n2Cc2ccc(F)cc2)c1O.
What is the InChIKey of 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol?
The InChIKey is PBFZVYAQFNJVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-4-30(5-2)17-20-13-10-18(3)24(25(20)32)29-26-28-22-8-6-7-9-23(22)31(26)16-19-11-14-21(27)15-12-19/h6-15,32H,4-5,16-17H2,1-3H3,(H,28,29).
What are the key properties of 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol?
6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol has a molecular weight of 432.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylaminomethyl)-2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-3-methylphenol is sourced from PubChem (CID 164629210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).