methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide

C14H26F3IN4O2 — CID 109377792

IUPACmethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4O2.HI/c1-4-18-13(19-6-5-12(22)23-3)21-9-7-20(8-10-21)11(2)14(15,16)17;/h11H,4-10H2,1-3H3,(H,18,19);1H
InChIKeyUECNNLCJXZFOAD-UHFFFAOYSA-N
MW466.29 g/mol
LogP1.70
Rot. Bonds5

About methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide

methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide (PubChem CID 109377792) has the molecular formula C14H26F3IN4O2 and a molecular weight of 466.29 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
PubChem CID109377792
Molecular FormulaC14H26F3IN4O2
Molecular Weight466.29 g/mol
Exact Mass466.11
IUPAC Namemethyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4O2.HI/c1-4-18-13(19-6-5-12(22)23-3)21-9-7-20(8-10-21)11(2)14(15,16)17;/h11H,4-10H2,1-3H3,(H,18,19);1H
InChIKeyUECNNLCJXZFOAD-UHFFFAOYSA-N
XLogP1.70
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide (CID 109377792) is methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
The InChIKey is UECNNLCJXZFOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O2.HI/c1-4-18-13(19-6-5-12(22)23-3)21-9-7-20(8-10-21)11(2)14(15,16)17;/h11H,4-10H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide has a molecular weight of 466.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 109377792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).