6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol

C27H29F3N4O — CID 164625786

IUPAC6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol
SMILESCCN(CC)Cc1ccc(C)c(Nc2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C27H29F3N4O/c1-4-33(5-2)17-20-13-10-18(3)24(25(20)35)32-26-31-22-8-6-7-9-23(22)34(26)16-19-11-14-21(15-12-19)27(28,29)30/h6-15,35H,4-5,16-17H2,1-3H3,(H,31,32)
InChIKeyGDOZRTDHLSWKAU-UHFFFAOYSA-N
MW482.55 g/mol
LogP6.70
Rot. Bonds8

About 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol

6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol (PubChem CID 164625786) has the molecular formula C27H29F3N4O and a molecular weight of 482.55 g/mol. Its IUPAC name is 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol
PubChem CID164625786
Molecular FormulaC27H29F3N4O
Molecular Weight482.55 g/mol
Exact Mass482.23
IUPAC Name6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol
SMILESCCN(CC)Cc1ccc(C)c(Nc2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C27H29F3N4O/c1-4-33(5-2)17-20-13-10-18(3)24(25(20)35)32-26-31-22-8-6-7-9-23(22)34(26)16-19-11-14-21(15-12-19)27(28,29)30/h6-15,35H,4-5,16-17H2,1-3H3,(H,31,32)
InChIKeyGDOZRTDHLSWKAU-UHFFFAOYSA-N
XLogP6.70
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.70
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)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
The IUPAC name of 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol (CID 164625786) is 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol is CCN(CC)Cc1ccc(C)c(Nc2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
The InChIKey is GDOZRTDHLSWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O/c1-4-33(5-2)17-20-13-10-18(3)24(25(20)35)32-26-31-22-8-6-7-9-23(22)34(26)16-19-11-14-21(15-12-19)27(28,29)30/h6-15,35H,4-5,16-17H2,1-3H3,(H,31,32).
What are the key properties of 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol?
6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol has a molecular weight of 482.55 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylaminomethyl)-3-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 164625786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).