N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide

C20H24F3N5O2 — CID 111847873

IUPACN-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H24F3N5O2/c1-24-19(26-13-15-7-3-4-9-17(15)30-20(21,22)23)27-14-18(29)28(2)12-10-16-8-5-6-11-25-16/h3-9,11H,10,12-14H2,1-2H3,(H2,24,26,27)
InChIKeyINJFNELGLFYNTR-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.35
Rot. Bonds8

About N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide

N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 111847873) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID111847873
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC NameN-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H24F3N5O2/c1-24-19(26-13-15-7-3-4-9-17(15)30-20(21,22)23)27-14-18(29)28(2)12-10-16-8-5-6-11-25-16/h3-9,11H,10,12-14H2,1-2H3,(H2,24,26,27)
InChIKeyINJFNELGLFYNTR-UHFFFAOYSA-N
XLogP2.35
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111671010
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111175311
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111231892
N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111850868
N-methyl-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111954287
2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111683817
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111193116
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
N-methyl-2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111345708
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111418532

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide (CID 111847873) is N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide is C/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is INJFNELGLFYNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-24-19(26-13-15-7-3-4-9-17(15)30-20(21,22)23)27-14-18(29)28(2)12-10-16-8-5-6-11-25-16/h3-9,11H,10,12-14H2,1-2H3,(H2,24,26,27).
What are the key properties of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 423.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 111847873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).