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

C14H27F3N4 — CID 109473409

IUPAC1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCCC(C)C1
InChIInChI=1S/C14H27F3N4/c1-3-18-13(19-7-6-14(15,16)17)20-8-10-21-9-4-5-12(2)11-21/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyDIPSRMBRQUFDGA-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.23
Rot. Bonds6

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

1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473409) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473409
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCCC(C)C1
InChIInChI=1S/C14H27F3N4/c1-3-18-13(19-7-6-14(15,16)17)20-8-10-21-9-4-5-12(2)11-21/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyDIPSRMBRQUFDGA-UHFFFAOYSA-N
XLogP2.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.23
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'}

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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-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109473409) is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DIPSRMBRQUFDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-3-18-13(19-7-6-14(15,16)17)20-8-10-21-9-4-5-12(2)11-21/h12H,3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).