3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid

C25H25F3N2O4 — CID 162324107

IUPAC3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNCCOc2ccc(-c3cccc(C(N)=O)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N2O2.C2HF3O2/c1-17-5-7-18(8-6-17)16-25-13-14-27-22-11-9-19(10-12-22)20-3-2-4-21(15-20)23(24)26;3-2(4,5)1(6)7/h2-12,15,25H,13-14,16H2,1H3,(H2,24,26);(H,6,7)
InChIKeySFJBIWOQYNQCHY-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.56
Rot. Bonds8

About 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 162324107) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID162324107
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNCCOc2ccc(-c3cccc(C(N)=O)c3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N2O2.C2HF3O2/c1-17-5-7-18(8-6-17)16-25-13-14-27-22-11-9-19(10-12-22)20-3-2-4-21(15-20)23(24)26;3-2(4,5)1(6)7/h2-12,15,25H,13-14,16H2,1H3,(H2,24,26);(H,6,7)
InChIKeySFJBIWOQYNQCHY-UHFFFAOYSA-N
XLogP4.56
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629555
3-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629604
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
3-[4-[2-[methyl(2-phenylethyl)amino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629597
3-[4-[2-(thiophen-2-ylmethylamino)ethoxy]phenyl]benzamide
CID 59316398
3-[4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]phenyl]benzamide
CID 58276651
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
3-[4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 25213074
4-[3-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]benzamide
CID 58276753
3-[4-[[2-(2,4,5-trifluoro-3-methylphenyl)ethylamino]methyl]phenyl]benzamide
CID 87232301
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567
3-[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzamide
CID 59316493

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 162324107) is 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNCCOc2ccc(-c3cccc(C(N)=O)c3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SFJBIWOQYNQCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2.C2HF3O2/c1-17-5-7-18(8-6-17)16-25-13-14-27-22-11-9-19(10-12-22)20-3-2-4-21(15-20)23(24)26;3-2(4,5)1(6)7/h2-12,15,25H,13-14,16H2,1H3,(H2,24,26);(H,6,7).
What are the key properties of 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162324107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).