1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C18H27F3N4O3S — CID 109410023

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC(CO)c1ccccc1
InChIInChI=1S/C18H27F3N4O3S/c1-22-17(24-12-16(13-26)15-5-3-2-4-6-15)23-11-14-7-9-25(10-8-14)29(27,28)18(19,20)21/h2-6,14,16,26H,7-13H2,1H3,(H2,22,23,24)
InChIKeyNMXOMAVITANNCV-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.49
Rot. Bonds7

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 109410023) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID109410023
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC(CO)c1ccccc1
InChIInChI=1S/C18H27F3N4O3S/c1-22-17(24-12-16(13-26)15-5-3-2-4-6-15)23-11-14-7-9-25(10-8-14)29(27,28)18(19,20)21/h2-6,14,16,26H,7-13H2,1H3,(H2,22,23,24)
InChIKeyNMXOMAVITANNCV-UHFFFAOYSA-N
XLogP1.49
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410532
N-[2-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111559775
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559473
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559337
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559664
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559339
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 109410023) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is NMXOMAVITANNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3S/c1-22-17(24-12-16(13-26)15-5-3-2-4-6-15)23-11-14-7-9-25(10-8-14)29(27,28)18(19,20)21/h2-6,14,16,26H,7-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 436.50 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 109410023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).