2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H24F5IN4O — CID 110037952

IUPAC2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C)c1ccc(F)cc1F.I
InChIInChI=1S/C21H23F5N4O.HI/c1-13(17-8-7-16(22)10-18(17)23)29-20(28-12-19(31)30(2)3)27-11-14-5-4-6-15(9-14)21(24,25)26;/h4-10,13H,11-12H2,1-3H3,(H2,27,28,29);1H
InChIKeyGGIXYSBDAGTKJG-UHFFFAOYSA-N
MW570.34 g/mol
LogP4.49
Rot. Bonds6

About 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037952) has the molecular formula C21H24F5IN4O and a molecular weight of 570.34 g/mol. Its IUPAC name is 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110037952
Molecular FormulaC21H24F5IN4O
Molecular Weight570.34 g/mol
Exact Mass570.09
IUPAC Name2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C)c1ccc(F)cc1F.I
InChIInChI=1S/C21H23F5N4O.HI/c1-13(17-8-7-16(22)10-18(17)23)29-20(28-12-19(31)30(2)3)27-11-14-5-4-6-15(9-14)21(24,25)26;/h4-10,13H,11-12H2,1-3H3,(H2,27,28,29);1H
InChIKeyGGIXYSBDAGTKJG-UHFFFAOYSA-N
XLogP4.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.34
LogP ≤ 54.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111906982
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
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-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863221
N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110035748
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002
2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033835
1-[1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111323762
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545804
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037952) is 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C)c1ccc(F)cc1F.I.
What is the InChIKey of 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GGIXYSBDAGTKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O.HI/c1-13(17-8-7-16(22)10-18(17)23)29-20(28-12-19(31)30(2)3)27-11-14-5-4-6-15(9-14)21(24,25)26;/h4-10,13H,11-12H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 570.34 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(2,4-difluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).