methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide

C10H19F3IN3O2 — CID 109472382

IUPACmethyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)OC.I
InChIInChI=1S/C10H18F3N3O2.HI/c1-3-14-9(15-6-4-8(17)18-2)16-7-5-10(11,12)13;/h3-7H2,1-2H3,(H2,14,15,16);1H
InChIKeyZICDAGRDZMGHKN-UHFFFAOYSA-N
MW397.18 g/mol
LogP1.67
Rot. Bonds6

About methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 109472382) has the molecular formula C10H19F3IN3O2 and a molecular weight of 397.18 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID109472382
Molecular FormulaC10H19F3IN3O2
Molecular Weight397.18 g/mol
Exact Mass397.05
IUPAC Namemethyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)OC.I
InChIInChI=1S/C10H18F3N3O2.HI/c1-3-14-9(15-6-4-8(17)18-2)16-7-5-10(11,12)13;/h3-7H2,1-2H3,(H2,14,15,16);1H
InChIKeyZICDAGRDZMGHKN-UHFFFAOYSA-N
XLogP1.67
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
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 methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 109472382) is methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is ZICDAGRDZMGHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2.HI/c1-3-14-9(15-6-4-8(17)18-2)16-7-5-10(11,12)13;/h3-7H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 397.18 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 109472382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).