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

C18H27F3N4O3S — CID 111559912

IUPAC1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCOc1cccc(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H27F3N4O3S/c1-3-28-16-6-4-5-15(11-16)13-24-17(22-2)23-12-14-7-9-25(10-8-14)29(26,27)18(19,20)21/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyVCLLJXVTUXXFRF-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.31
Rot. Bonds7

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

1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559912) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559912
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC Name1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCOc1cccc(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H27F3N4O3S/c1-3-28-16-6-4-5-15(11-16)13-24-17(22-2)23-12-14-7-9-25(10-8-14)29(26,27)18(19,20)21/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyVCLLJXVTUXXFRF-UHFFFAOYSA-N
XLogP2.31
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
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

2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559665
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560102
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559904
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559664
1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869309
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560099
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338
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-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559912) is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCOc1cccc(CN/C(=N\C)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is VCLLJXVTUXXFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3S/c1-3-28-16-6-4-5-15(11-16)13-24-17(22-2)23-12-14-7-9-25(10-8-14)29(26,27)18(19,20)21/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 436.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).