2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C20H31F3N4O2S — CID 111559338

IUPAC2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCCCCc1ccccc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H31F3N4O2S/c1-24-19(25-13-7-3-6-10-17-8-4-2-5-9-17)26-16-18-11-14-27(15-12-18)30(28,29)20(21,22)23/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H2,24,25,26)
InChIKeyGCGHVJCNGXPTRZ-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.13
Rot. Bonds9

About 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559338) has the molecular formula C20H31F3N4O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559338
Molecular FormulaC20H31F3N4O2S
Molecular Weight448.56 g/mol
Exact Mass448.21
IUPAC Name2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCCCCc1ccccc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H31F3N4O2S/c1-24-19(25-13-7-3-6-10-17-8-4-2-5-9-17)26-16-18-11-14-27(15-12-18)30(28,29)20(21,22)23/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H2,24,25,26)
InChIKeyGCGHVJCNGXPTRZ-UHFFFAOYSA-N
XLogP3.13
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559337
1-(cyclopropylmethyl)-2-methyl-3-(5-phenylpentyl)guanidine
CID 111868598
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
N-[2-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111559775
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559473
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199289
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560028
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109410023
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559338) is 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(\NCCCCCc1ccccc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is GCGHVJCNGXPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2S/c1-24-19(25-13-7-3-6-10-17-8-4-2-5-9-17)26-16-18-11-14-27(15-12-18)30(28,29)20(21,22)23/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 448.56 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).