2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine

C36H42F2N2O2 — CID 91022900

IUPAC2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine
SMILESCc1cc(F)ccc1C(OCCN(C)C)c1ccc(CN(C)CCOC(c2ccc(F)cc2)c2ccccc2C)cc1
InChIInChI=1S/C36H42F2N2O2/c1-26-8-6-7-9-33(26)35(30-14-16-31(37)17-15-30)42-23-21-40(5)25-28-10-12-29(13-11-28)36(41-22-20-39(3)4)34-19-18-32(38)24-27(34)2/h6-19,24,35-36H,20-23,25H2,1-5H3
InChIKeyCWSZYNROMWPKOL-UHFFFAOYSA-N
MW572.74 g/mol
LogP7.49
Rot. Bonds14

About 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine

2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine (PubChem CID 91022900) has the molecular formula C36H42F2N2O2 and a molecular weight of 572.74 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine
PubChem CID91022900
Molecular FormulaC36H42F2N2O2
Molecular Weight572.74 g/mol
Exact Mass572.32
IUPAC Name2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine
SMILESCc1cc(F)ccc1C(OCCN(C)C)c1ccc(CN(C)CCOC(c2ccc(F)cc2)c2ccccc2C)cc1
InChIInChI=1S/C36H42F2N2O2/c1-26-8-6-7-9-33(26)35(30-14-16-31(37)17-15-30)42-23-21-40(5)25-28-10-12-29(13-11-28)36(41-22-20-39(3)4)34-19-18-32(38)24-27(34)2/h6-19,24,35-36H,20-23,25H2,1-5H3
InChIKeyCWSZYNROMWPKOL-UHFFFAOYSA-N
XLogP7.49
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine (CID 91022900) is 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine is Cc1cc(F)ccc1C(OCCN(C)C)c1ccc(CN(C)CCOC(c2ccc(F)cc2)c2ccccc2C)cc1.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine?
The InChIKey is CWSZYNROMWPKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N2O2/c1-26-8-6-7-9-33(26)35(30-14-16-31(37)17-15-30)42-23-21-40(5)25-28-10-12-29(13-11-28)36(41-22-20-39(3)4)34-19-18-32(38)24-27(34)2/h6-19,24,35-36H,20-23,25H2,1-5H3.
What are the key properties of 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine?
2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine has a molecular weight of 572.74 g/mol, XLogP of 7.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)-[4-[[2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]ethyl-methylamino]methyl]phenyl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 91022900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).