2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C14H27F3IN5O — CID 109377362

IUPAC2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H26F3N5O.HI/c1-5-18-13(19-10-12(23)20(3)4)22-8-6-21(7-9-22)11(2)14(15,16)17;/h11H,5-10H2,1-4H3,(H,18,19);1H
InChIKeyNMNHQXBSSGBBPW-UHFFFAOYSA-N
MW465.30 g/mol
LogP1.23
Rot. Bonds4

About 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109377362) has the molecular formula C14H27F3IN5O and a molecular weight of 465.30 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109377362
Molecular FormulaC14H27F3IN5O
Molecular Weight465.30 g/mol
Exact Mass465.12
IUPAC Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H26F3N5O.HI/c1-5-18-13(19-10-12(23)20(3)4)22-8-6-21(7-9-22)11(2)14(15,16)17;/h11H,5-10H2,1-4H3,(H,18,19);1H
InChIKeyNMNHQXBSSGBBPW-UHFFFAOYSA-N
XLogP1.23
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 109377362) is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NMNHQXBSSGBBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O.HI/c1-5-18-13(19-10-12(23)20(3)4)22-8-6-21(7-9-22)11(2)14(15,16)17;/h11H,5-10H2,1-4H3,(H,18,19);1H.
What are the key properties of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 465.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109377362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).