1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H28F3IN4 — CID 109471970

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C13H27F3N4.HI/c1-10(2)8-11(20(4)5)9-19-12(17-3)18-7-6-13(14,15)16;/h10-11H,6-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyGEHWZCDSEWEYMG-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.70
Rot. Bonds7

About 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471970) has the molecular formula C13H28F3IN4 and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471970
Molecular FormulaC13H28F3IN4
Molecular Weight424.29 g/mol
Exact Mass424.13
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C13H27F3N4.HI/c1-10(2)8-11(20(4)5)9-19-12(17-3)18-7-6-13(14,15)16;/h10-11H,6-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyGEHWZCDSEWEYMG-UHFFFAOYSA-N
XLogP2.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.70
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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Related Compounds

2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine
CID 95300576
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376058
N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376059
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376075
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376134
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376135
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376244
N'-(2-cyclopropylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376290
N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376542
N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376543
N-(2-ethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376572

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471970) is 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC(CC(C)C)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GEHWZCDSEWEYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4.HI/c1-10(2)8-11(20(4)5)9-19-12(17-3)18-7-6-13(14,15)16;/h10-11H,6-9H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 424.29 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).