N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C15H18F6N4O2 — CID 111671010

IUPACN-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H18F6N4O2/c1-22-13(24-8-12(26)25(2)9-14(16,17)18)23-7-10-5-3-4-6-11(10)27-15(19,20)21/h3-6H,7-9H2,1-2H3,(H2,22,23,24)
InChIKeyZZBPBEOQCIRXNS-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.27
Rot. Bonds6

About N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111671010) has the molecular formula C15H18F6N4O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111671010
Molecular FormulaC15H18F6N4O2
Molecular Weight400.32 g/mol
Exact Mass400.13
IUPAC NameN-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H18F6N4O2/c1-22-13(24-8-12(26)25(2)9-14(16,17)18)23-7-10-5-3-4-6-11(10)27-15(19,20)21/h3-6H,7-9H2,1-2H3,(H2,22,23,24)
InChIKeyZZBPBEOQCIRXNS-UHFFFAOYSA-N
XLogP2.27
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-pyridin-2-ylethyl)acetamide
CID 111847873
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500206
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847433
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500496
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111847539
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111848091
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 111671010) is N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZZBPBEOQCIRXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N4O2/c1-22-13(24-8-12(26)25(2)9-14(16,17)18)23-7-10-5-3-4-6-11(10)27-15(19,20)21/h3-6H,7-9H2,1-2H3,(H2,22,23,24).
What are the key properties of N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 400.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111671010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).