1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H30F3IN4 — CID 109472020

IUPAC1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N\C)NCCC(F)(F)F.I
InChIInChI=1S/C14H29F3N4.HI/c1-4-10-21(11-5-2)12-6-8-19-13(18-3)20-9-7-14(15,16)17;/h4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyULVGGLQGLPMVLM-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.23
Rot. Bonds10

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

1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472020) has the molecular formula C14H30F3IN4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472020
Molecular FormulaC14H30F3IN4
Molecular Weight438.32 g/mol
Exact Mass438.15
IUPAC Name1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N\C)NCCC(F)(F)F.I
InChIInChI=1S/C14H29F3N4.HI/c1-4-10-21(11-5-2)12-6-8-19-13(18-3)20-9-7-14(15,16)17;/h4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyULVGGLQGLPMVLM-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-3-carbamimidoyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 176536247
1-Butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine
CID 54154963
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 56801272
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 56801273
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine;hydroiodide
CID 75532965
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine
CID 75532966
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471248
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471249
2-[2-(Dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471282
1-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471286
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471290
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471291

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472020) is 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCCN(CCC)CCCN/C(=N\C)NCCC(F)(F)F.I.
What is the InChIKey of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ULVGGLQGLPMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4.HI/c1-4-10-21(11-5-2)12-6-8-19-13(18-3)20-9-7-14(15,16)17;/h4-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dipropylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).