2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine

C20H29F3N4 — CID 111815130

IUPAC2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESCN1CCCC(CN/C(N)=N/CC2CCC2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N4/c1-27-11-3-6-16(13-26-19(24)25-12-14-4-2-5-14)18(27)15-7-9-17(10-8-15)20(21,22)23/h7-10,14,16,18H,2-6,11-13H2,1H3,(H3,24,25,26)
InChIKeyYCEURCSWMFIORJ-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.79
Rot. Bonds5

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

2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (PubChem CID 111815130) has the molecular formula C20H29F3N4 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
PubChem CID111815130
Molecular FormulaC20H29F3N4
Molecular Weight382.47 g/mol
Exact Mass382.23
IUPAC Name2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESCN1CCCC(CN/C(N)=N/CC2CCC2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N4/c1-27-11-3-6-16(13-26-19(24)25-12-14-4-2-5-14)18(27)15-7-9-17(10-8-15)20(21,22)23/h7-10,14,16,18H,2-6,11-13H2,1H3,(H3,24,25,26)
InChIKeyYCEURCSWMFIORJ-UHFFFAOYSA-N
XLogP3.79
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.79
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

2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815116
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815115
1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815131
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 98208232
1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815094
2-methyl-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-propan-2-ylguanidine
CID 111791909
2-(methylamino)-N-[[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 124890649
N-[1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 86968774
2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823185
1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471495
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815096

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (CID 111815130) is 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is CN1CCCC(CN/C(N)=N/CC2CCC2)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The InChIKey is YCEURCSWMFIORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4/c1-27-11-3-6-16(13-26-19(24)25-12-14-4-2-5-14)18(27)15-7-9-17(10-8-15)20(21,22)23/h7-10,14,16,18H,2-6,11-13H2,1H3,(H3,24,25,26).
What are the key properties of 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine has a molecular weight of 382.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111815130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).