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

C19H27F3N4 — CID 111815116

IUPAC2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCCN(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N4/c1-13(2)11-24-18(23)25-12-15-5-4-10-26(3)17(15)14-6-8-16(9-7-14)19(20,21)22/h6-9,15,17H,1,4-5,10-12H2,2-3H3,(H3,23,24,25)
InChIKeyASBKIFIKSCWZCP-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.57
Rot. Bonds5

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

2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (PubChem CID 111815116) has the molecular formula C19H27F3N4 and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
PubChem CID111815116
Molecular FormulaC19H27F3N4
Molecular Weight368.45 g/mol
Exact Mass368.22
IUPAC Name2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCCN(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N4/c1-13(2)11-24-18(23)25-12-15-5-4-10-26(3)17(15)14-6-8-16(9-7-14)19(20,21)22/h6-9,15,17H,1,4-5,10-12H2,2-3H3,(H3,23,24,25)
InChIKeyASBKIFIKSCWZCP-UHFFFAOYSA-N
XLogP3.57
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.57
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'}, {'alert_name': 'isolated_alkene', '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;hydroiodide
CID 111815115
2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815130
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 98208232
1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815131
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
1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815094
N-[1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methylamino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 86968774
N-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-1H-indazole-3-carboxamide
CID 86968775
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine
CID 95240602
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111814515

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine (CID 111815116) is 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is C=C(C)C/N=C(\N)NCC1CCCN(C)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
The InChIKey is ASBKIFIKSCWZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4/c1-13(2)11-24-18(23)25-12-15-5-4-10-26(3)17(15)14-6-8-16(9-7-14)19(20,21)22/h6-9,15,17H,1,4-5,10-12H2,2-3H3,(H3,23,24,25).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine?
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine has a molecular weight of 368.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111815116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).