2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H26F3IN4 — CID 109474008

IUPAC2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-4-17-12(18-8-7-13(14,15)16)19-9-10(2)20(3)11-5-6-11;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyJTBBGQYLKVSKGD-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.59
Rot. Bonds7

About 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474008) has the molecular formula C13H26F3IN4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474008
Molecular FormulaC13H26F3IN4
Molecular Weight422.28 g/mol
Exact Mass422.12
IUPAC Name2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-4-17-12(18-8-7-13(14,15)16)19-9-10(2)20(3)11-5-6-11;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyJTBBGQYLKVSKGD-UHFFFAOYSA-N
XLogP2.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474008) is 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N(C)C1CC1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JTBBGQYLKVSKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4.HI/c1-4-17-12(18-8-7-13(14,15)16)19-9-10(2)20(3)11-5-6-11;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 422.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).