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

C14H30F3IN4 — CID 109474562

IUPAC2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C14H29F3N4.HI/c1-6-18-13(19-8-7-14(15,16)17)20-10-12(21(4)5)9-11(2)3;/h11-12H,6-10H2,1-5H3,(H2,18,19,20);1H
InChIKeyRYODHIJWMFSIMX-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.09
Rot. Bonds8

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

2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474562) has the molecular formula C14H30F3IN4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474562
Molecular FormulaC14H30F3IN4
Molecular Weight438.32 g/mol
Exact Mass438.15
IUPAC Name2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C14H29F3N4.HI/c1-6-18-13(19-8-7-14(15,16)17)20-10-12(21(4)5)9-11(2)3;/h11-12H,6-10H2,1-5H3,(H2,18,19,20);1H
InChIKeyRYODHIJWMFSIMX-UHFFFAOYSA-N
XLogP3.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.09
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 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474562) is 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RYODHIJWMFSIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4.HI/c1-6-18-13(19-8-7-14(15,16)17)20-10-12(21(4)5)9-11(2)3;/h11-12H,6-10H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).