2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C15H30F3IN4O — CID 111017368

IUPAC2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCOCC(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O.HI/c1-3-8-22-9-5-13(6-10-22)21-14(19-2)20-7-4-11-23-12-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyFNKYEJYQSSJVAI-UHFFFAOYSA-N
MW466.33 g/mol
LogP2.61
Rot. Bonds8

About 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111017368) has the molecular formula C15H30F3IN4O and a molecular weight of 466.33 g/mol. Its IUPAC name is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111017368
Molecular FormulaC15H30F3IN4O
Molecular Weight466.33 g/mol
Exact Mass466.14
IUPAC Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCOCC(F)(F)F)CC1.I
InChIInChI=1S/C15H29F3N4O.HI/c1-3-8-22-9-5-13(6-10-22)21-14(19-2)20-7-4-11-23-12-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyFNKYEJYQSSJVAI-UHFFFAOYSA-N
XLogP2.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
CID 86778663
4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 86778664
4-ethoxy-N'-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998575
4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998576
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376460
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376461
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376470
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376471
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376620
N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376722
N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376723
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377144

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111017368) is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCCOCC(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FNKYEJYQSSJVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O.HI/c1-3-8-22-9-5-13(6-10-22)21-14(19-2)20-7-4-11-23-12-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 466.33 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111017368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).