3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C16H24F3IN4O2 — CID 111848218

IUPAC3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC(=O)N(C)C.I
InChIInChI=1S/C16H23F3N4O2.HI/c1-4-20-15(21-10-9-14(24)23(2)3)22-11-12-7-5-6-8-13(12)25-16(17,18)19;/h5-8H,4,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyGFBJISRIHWOJQX-UHFFFAOYSA-N
MW488.29 g/mol
LogP2.74
Rot. Bonds7

About 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111848218) has the molecular formula C16H24F3IN4O2 and a molecular weight of 488.29 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111848218
Molecular FormulaC16H24F3IN4O2
Molecular Weight488.29 g/mol
Exact Mass488.09
IUPAC Name3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC(=O)N(C)C.I
InChIInChI=1S/C16H23F3N4O2.HI/c1-4-20-15(21-10-9-14(24)23(2)3)22-11-12-7-5-6-8-13(12)25-16(17,18)19;/h5-8H,4,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyGFBJISRIHWOJQX-UHFFFAOYSA-N
XLogP2.74
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 52.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848501
N-butan-2-yl-3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111848081
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848042
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
3-[2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670262
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847868
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848188
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848365
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396072

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111848218) is 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC(=O)N(C)C.I.
What is the InChIKey of 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is GFBJISRIHWOJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2.HI/c1-4-20-15(21-10-9-14(24)23(2)3)22-11-12-7-5-6-8-13(12)25-16(17,18)19;/h5-8H,4,9-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 488.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111848218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).