3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide

C20H23F3N2O3 — CID 119106804

IUPAC3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide
SMILESCCOc1cc(CNCc2cccc(C(=O)NC)c2)ccc1OCC(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-3-27-18-10-15(7-8-17(18)28-13-20(21,22)23)12-25-11-14-5-4-6-16(9-14)19(26)24-2/h4-10,25H,3,11-13H2,1-2H3,(H,24,26)
InChIKeyOOKKOTUWAYQDHJ-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.68
Rot. Bonds9

About 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide

3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide (PubChem CID 119106804) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide
PubChem CID119106804
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide
SMILESCCOc1cc(CNCc2cccc(C(=O)NC)c2)ccc1OCC(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c1-3-27-18-10-15(7-8-17(18)28-13-20(21,22)23)12-25-11-14-5-4-6-16(9-14)19(26)24-2/h4-10,25H,3,11-13H2,1-2H3,(H,24,26)
InChIKeyOOKKOTUWAYQDHJ-UHFFFAOYSA-N
XLogP3.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977
3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111246245
1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 119106543
1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(furan-2-ylmethyl)methanamine
CID 119106566
N-[(2,5-difluorophenyl)methyl]-1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119123734
[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 28561734
N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111870848
1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 119106619
N-tert-butyl-2-[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanamide
CID 119106874
4-hydroxy-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753377
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide (CID 119106804) is 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide is CCOc1cc(CNCc2cccc(C(=O)NC)c2)ccc1OCC(F)(F)F.
What is the InChIKey of 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide?
The InChIKey is OOKKOTUWAYQDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-3-27-18-10-15(7-8-17(18)28-13-20(21,22)23)12-25-11-14-5-4-6-16(9-14)19(26)24-2/h4-10,25H,3,11-13H2,1-2H3,(H,24,26).
What are the key properties of 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide?
3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide has a molecular weight of 396.41 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 119106804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).