2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H25F3N4O2 — CID 111364679

IUPAC2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H25F3N4O2/c1-28(2)19(29)14-27-20(25-12-16-6-4-3-5-7-16)26-13-17-8-10-18(11-9-17)30-15-21(22,23)24/h3-11H,12-15H2,1-2H3,(H2,25,26,27)
InChIKeyGUCJVUKJUGMXMU-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.95
Rot. Bonds8

About 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111364679) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111364679
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H25F3N4O2/c1-28(2)19(29)14-27-20(25-12-16-6-4-3-5-7-16)26-13-17-8-10-18(11-9-17)30-15-21(22,23)24/h3-11H,12-15H2,1-2H3,(H2,25,26,27)
InChIKeyGUCJVUKJUGMXMU-UHFFFAOYSA-N
XLogP2.95
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.95
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

2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[[N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365197
N-benzyl-3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111872705
2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035128
2-[[N'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 78882834
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111871388
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111364679) is 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is GUCJVUKJUGMXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-28(2)19(29)14-27-20(25-12-16-6-4-3-5-7-16)26-13-17-8-10-18(11-9-17)30-15-21(22,23)24/h3-11H,12-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 422.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).