methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide

C13H24F3IN4O2 — CID 109379001

IUPACmethyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H23F3N4O2.HI/c1-10(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-11(21)22-3;/h10H,4-9H2,1-3H3,(H,17,18);1H
InChIKeyIDKFOOMGYCBKNO-UHFFFAOYSA-N
MW452.26 g/mol
LogP1.31
Rot. Bonds4

About methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide (PubChem CID 109379001) has the molecular formula C13H24F3IN4O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide
PubChem CID109379001
Molecular FormulaC13H24F3IN4O2
Molecular Weight452.26 g/mol
Exact Mass452.09
IUPAC Namemethyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H23F3N4O2.HI/c1-10(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-11(21)22-3;/h10H,4-9H2,1-3H3,(H,17,18);1H
InChIKeyIDKFOOMGYCBKNO-UHFFFAOYSA-N
XLogP1.31
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 51.31
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-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide (CID 109379001) is methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide?
The InChIKey is IDKFOOMGYCBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2.HI/c1-10(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-11(21)22-3;/h10H,4-9H2,1-3H3,(H,17,18);1H.
What are the key properties of methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide has a molecular weight of 452.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 109379001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).