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

C16H23F3N4O2S — CID 111810814

IUPAC1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C16H23F3N4O2S/c1-2-12-4-3-5-14(10-12)22-15(20)21-11-13-6-8-23(9-7-13)26(24,25)16(17,18)19/h3-5,10,13H,2,6-9,11H2,1H3,(H3,20,21,22)
InChIKeyMBDUSSLXRFSBJX-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.54
Rot. Bonds5

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

1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111810814) has the molecular formula C16H23F3N4O2S and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111810814
Molecular FormulaC16H23F3N4O2S
Molecular Weight392.45 g/mol
Exact Mass392.15
IUPAC Name1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C16H23F3N4O2S/c1-2-12-4-3-5-14(10-12)22-15(20)21-11-13-6-8-23(9-7-13)26(24,25)16(17,18)19/h3-5,10,13H,2,6-9,11H2,1H3,(H3,20,21,22)
InChIKeyMBDUSSLXRFSBJX-UHFFFAOYSA-N
XLogP2.54
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111810865
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 119147683
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
CID 111084695
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 119147719
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
1-cyclohexyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560078
3-[[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111559710
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111810814) is 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCc1cccc(N/C(N)=N/CC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is MBDUSSLXRFSBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2S/c1-2-12-4-3-5-14(10-12)22-15(20)21-11-13-6-8-23(9-7-13)26(24,25)16(17,18)19/h3-5,10,13H,2,6-9,11H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 392.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111810814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).