1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

C20H28F6N4 — CID 109471495

IUPAC1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1)NCCC(F)(F)F
InChIInChI=1S/C20H28F6N4/c1-3-27-18(28-11-10-19(21,22)23)29-13-15-5-4-12-30(2)17(15)14-6-8-16(9-7-14)20(24,25)26/h6-9,15,17H,3-5,10-13H2,1-2H3,(H2,27,28,29)
InChIKeyQKEFHOLFKYAQMR-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.60
Rot. Bonds6

About 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471495) has the molecular formula C20H28F6N4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471495
Molecular FormulaC20H28F6N4
Molecular Weight438.46 g/mol
Exact Mass438.22
IUPAC Name1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1)NCCC(F)(F)F
InChIInChI=1S/C20H28F6N4/c1-3-27-18(28-11-10-19(21,22)23)29-13-15-5-4-12-30(2)17(15)14-6-8-16(9-7-14)20(24,25)26/h6-9,15,17H,3-5,10-13H2,1-2H3,(H2,27,28,29)
InChIKeyQKEFHOLFKYAQMR-UHFFFAOYSA-N
XLogP4.60
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.60
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

1-ethyl-3-(3-methoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790441
1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815131
1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815094
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796465
2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815130
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 111797540
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111796464
1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111797539
1-cyclopropyl-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790864
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 98208232
2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine
CID 111791909

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471495) is 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is QKEFHOLFKYAQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6N4/c1-3-27-18(28-11-10-19(21,22)23)29-13-15-5-4-12-30(2)17(15)14-6-8-16(9-7-14)20(24,25)26/h6-9,15,17H,3-5,10-13H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 438.46 g/mol, XLogP of 4.60, 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-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).