2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C15H21F3N4O — CID 111268519

IUPAC2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C15H21F3N4O/c1-4-19-14(21-10-13(23)22(2)3)20-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeySJGNPVGHRSQFJP-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.85
Rot. Bonds5

About 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111268519) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111268519
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C15H21F3N4O/c1-4-19-14(21-10-13(23)22(2)3)20-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeySJGNPVGHRSQFJP-UHFFFAOYSA-N
XLogP1.85
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
2-[[N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365197
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033835
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002
N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863183
N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863148

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111268519) is 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is SJGNPVGHRSQFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-4-19-14(21-10-13(23)22(2)3)20-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 330.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111268519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).