2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H28F3IN4O2 — CID 110038982

IUPAC2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4O2.HI/c1-22(2)13(23)10-20-14(19-7-8-24-3)21-12-6-4-5-11(9-12)15(16,17)18;/h11-12H,4-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyHDSPXRFAEWUNQN-UHFFFAOYSA-N
MW480.31 g/mol
LogP2.00
Rot. Bonds6

About 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110038982) has the molecular formula C15H28F3IN4O2 and a molecular weight of 480.31 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110038982
Molecular FormulaC15H28F3IN4O2
Molecular Weight480.31 g/mol
Exact Mass480.12
IUPAC Name2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4O2.HI/c1-22(2)13(23)10-20-14(19-7-8-24-3)21-12-6-4-5-11(9-12)15(16,17)18;/h11-12H,4-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyHDSPXRFAEWUNQN-UHFFFAOYSA-N
XLogP2.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110038982) is 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HDSPXRFAEWUNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2.HI/c1-22(2)13(23)10-20-14(19-7-8-24-3)21-12-6-4-5-11(9-12)15(16,17)18;/h11-12H,4-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 480.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110038982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).