2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol

C25H27FN4O — CID 164609499

IUPAC2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol
SMILESCCN(CC)Cc1ccc(Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1O
InChIInChI=1S/C25H27FN4O/c1-3-29(4-2)17-19-11-14-21(15-24(19)31)27-25-28-22-7-5-6-8-23(22)30(25)16-18-9-12-20(26)13-10-18/h5-15,31H,3-4,16-17H2,1-2H3,(H,27,28)
InChIKeyBMTCTQWDPOPTQJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.51
Rot. Bonds8

About 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol

2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol (PubChem CID 164609499) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol
PubChem CID164609499
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol
SMILESCCN(CC)Cc1ccc(Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1O
InChIInChI=1S/C25H27FN4O/c1-3-29(4-2)17-19-11-14-21(15-24(19)31)27-25-28-22-7-5-6-8-23(22)30(25)16-18-9-12-20(26)13-10-18/h5-15,31H,3-4,16-17H2,1-2H3,(H,27,28)
InChIKeyBMTCTQWDPOPTQJ-UHFFFAOYSA-N
XLogP5.51
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol?
The IUPAC name of 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol (CID 164609499) is 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol is CCN(CC)Cc1ccc(Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1O.
What is the InChIKey of 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol?
The InChIKey is BMTCTQWDPOPTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-3-29(4-2)17-19-11-14-21(15-24(19)31)27-25-28-22-7-5-6-8-23(22)30(25)16-18-9-12-20(26)13-10-18/h5-15,31H,3-4,16-17H2,1-2H3,(H,27,28).
What are the key properties of 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol?
2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol has a molecular weight of 418.52 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-5-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 164609499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).