1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H30F3IN4 — CID 109474848

IUPAC1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-10-13-6-5-9-22(11-13)12(2)3;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyYRYQOWOKQIIYPU-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.23
Rot. Bonds6

About 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474848) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474848
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-10-13-6-5-9-22(11-13)12(2)3;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyYRYQOWOKQIIYPU-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.23
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

N'-propan-2-yl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538461
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-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376116
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-(2-methylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376166
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376190
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376244
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376245

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474848) is 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C(C)C)C1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is YRYQOWOKQIIYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-10-13-6-5-9-22(11-13)12(2)3;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).