2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C14H27F3IN5O2 — CID 111544728

IUPAC2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H26F3N5O2.HI/c1-21(2)12(23)8-19-13(18-5-7-24-3)20-11-4-6-22(9-11)10-14(15,16)17;/h11H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeySJRNTOIDQMCCQE-UHFFFAOYSA-N
MW481.30 g/mol
LogP0.51
Rot. Bonds7

About 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111544728) has the molecular formula C14H27F3IN5O2 and a molecular weight of 481.30 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111544728
Molecular FormulaC14H27F3IN5O2
Molecular Weight481.30 g/mol
Exact Mass481.12
IUPAC Name2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H26F3N5O2.HI/c1-21(2)12(23)8-19-13(18-5-7-24-3)20-11-4-6-22(9-11)10-14(15,16)17;/h11H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeySJRNTOIDQMCCQE-UHFFFAOYSA-N
XLogP0.51
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376478
2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109376479
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109377248
1-[[1-(2-Methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472468
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 109472520
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109472522
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 109472523
1-Ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473994
2-Methyl-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109800553
2-Methyl-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109800554
2-Methyl-1-(1-propanoylpyrrolidin-3-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109816682
2-Methyl-1-(1-propanoylpyrrolidin-3-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109816683

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111544728) is 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is SJRNTOIDQMCCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O2.HI/c1-21(2)12(23)8-19-13(18-5-7-24-3)20-11-4-6-22(9-11)10-14(15,16)17;/h11H,4-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 481.30 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111544728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).