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

C15H29F3N4 — CID 109472867

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CC(C)CC(C)C1
InChIInChI=1S/C15H29F3N4/c1-4-19-14(20-6-5-15(16,17)18)21-7-8-22-10-12(2)9-13(3)11-22/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyJIXMUSLXJSHJRQ-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.47
Rot. Bonds6

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

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472867) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472867
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CC(C)CC(C)C1
InChIInChI=1S/C15H29F3N4/c1-4-19-14(20-6-5-15(16,17)18)21-7-8-22-10-12(2)9-13(3)11-22/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyJIXMUSLXJSHJRQ-UHFFFAOYSA-N
XLogP2.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.47
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]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 109472867) is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN1CC(C)CC(C)C1.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is JIXMUSLXJSHJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-4-19-14(20-6-5-15(16,17)18)21-7-8-22-10-12(2)9-13(3)11-22/h12-13H,4-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.47, 6 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]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).