1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C14H27F3N4 — CID 109472269

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C14H27F3N4/c1-11-8-12(2)10-21(9-11)7-6-20-13(18-3)19-5-4-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
InChIKeyVHQLFMDQAISHJR-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.08
Rot. Bonds5

About 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472269) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472269
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C14H27F3N4/c1-11-8-12(2)10-21(9-11)7-6-20-13(18-3)19-5-4-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
InChIKeyVHQLFMDQAISHJR-UHFFFAOYSA-N
XLogP2.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.08
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'}

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Related Compounds

N'-ethyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168495
N'-methyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168701
N'-(2-methylpropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538272
N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538460
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
CID 109376117
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
CID 109376167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472269) is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCN1CC(C)CC(C)C1)NCCC(F)(F)F.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VHQLFMDQAISHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-11-8-12(2)10-21(9-11)7-6-20-13(18-3)19-5-4-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).