2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C15H29F3N4 — CID 111968459

IUPAC2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC(C)C
InChIInChI=1S/C15H29F3N4/c1-12(2)10-21-14(19-3)20-7-4-13-5-8-22(9-6-13)11-15(16,17)18/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyQYXFAVKGBUPFRY-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.47
Rot. Bonds6

About 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968459) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968459
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC(C)C
InChIInChI=1S/C15H29F3N4/c1-12(2)10-21-14(19-3)20-7-4-13-5-8-22(9-6-13)11-15(16,17)18/h12-13H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyQYXFAVKGBUPFRY-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

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968515
2-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]propan-1-amine
CID 62592050
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968475
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968499
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968383
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969118
2-methyl-1-(naphthalen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111998688
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969094
(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride
CID 119898422
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
N',2,2-trimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488116

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968459) is 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is QYXFAVKGBUPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-12(2)10-21-14(19-3)20-7-4-13-5-8-22(9-6-13)11-15(16,17)18/h12-13H,4-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]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 2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).