1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide

C19H30F3IN4 — CID 111815131

IUPAC1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C19H29F3N4.HI/c1-3-4-11-24-18(23)25-13-15-6-5-12-26(2)17(15)14-7-9-16(10-8-14)19(20,21)22;/h7-10,15,17H,3-6,11-13H2,1-2H3,(H3,23,24,25);1H
InChIKeyXFOLVPSBUCLGAV-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.41
Rot. Bonds6

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

1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111815131) has the molecular formula C19H30F3IN4 and a molecular weight of 498.38 g/mol. Its IUPAC name is 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111815131
Molecular FormulaC19H30F3IN4
Molecular Weight498.38 g/mol
Exact Mass498.15
IUPAC Name1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C19H29F3N4.HI/c1-3-4-11-24-18(23)25-13-15-6-5-12-26(2)17(15)14-7-9-16(10-8-14)19(20,21)22;/h7-10,15,17H,3-6,11-13H2,1-2H3,(H3,23,24,25);1H
InChIKeyXFOLVPSBUCLGAV-UHFFFAOYSA-N
XLogP4.41
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815094
1-ethyl-3-(3-methoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790441
2-(cyclobutylmethyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815130
1-ethyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471495
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815115
[(2S,3R)-1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 98208232
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815116
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815096
1-(3-ethoxypropyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666047
1-(3-ethoxypropyl)-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666048
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111414872
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-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111815131) is 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/CC1CCCN(C)C1c1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is XFOLVPSBUCLGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4.HI/c1-3-4-11-24-18(23)25-13-15-6-5-12-26(2)17(15)14-7-9-16(10-8-14)19(20,21)22;/h7-10,15,17H,3-6,11-13H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide?
1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 498.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).