propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide

C11H21F3IN3O2 — CID 109471252

IUPACpropan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3O2.HI/c1-8(2)19-9(18)4-6-16-10(15-3)17-7-5-11(12,13)14;/h8H,4-7H2,1-3H3,(H2,15,16,17);1H
InChIKeyHBOMGEURXMIQSO-UHFFFAOYSA-N
MW411.21 g/mol
LogP2.06
Rot. Bonds6

About propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide

propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 109471252) has the molecular formula C11H21F3IN3O2 and a molecular weight of 411.21 g/mol. Its IUPAC name is propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID109471252
Molecular FormulaC11H21F3IN3O2
Molecular Weight411.21 g/mol
Exact Mass411.06
IUPAC Namepropan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3O2.HI/c1-8(2)19-9(18)4-6-16-10(15-3)17-7-5-11(12,13)14;/h8H,4-7H2,1-3H3,(H2,15,16,17);1H
InChIKeyHBOMGEURXMIQSO-UHFFFAOYSA-N
XLogP2.06
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 52.06
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 propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 109471252) is propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC(C)C)NCCC(F)(F)F.I.
What is the InChIKey of propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is HBOMGEURXMIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2.HI/c1-8(2)19-9(18)4-6-16-10(15-3)17-7-5-11(12,13)14;/h8H,4-7H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 411.21 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 109471252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).