3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C18H29FN4O2S — CID 111307426

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H29FN4O2S/c1-4-20-18(22(2)14-16-5-7-17(19)8-6-16)21-13-15-9-11-23(12-10-15)26(3,24)25/h5-8,15H,4,9-14H2,1-3H3,(H,20,21)
InChIKeyMINGIJMKCOUJFR-UHFFFAOYSA-N
MW384.52 g/mol
LogP1.89
Rot. Bonds6

About 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111307426) has the molecular formula C18H29FN4O2S and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111307426
Molecular FormulaC18H29FN4O2S
Molecular Weight384.52 g/mol
Exact Mass384.20
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H29FN4O2S/c1-4-20-18(22(2)14-16-5-7-17(19)8-6-16)21-13-15-9-11-23(12-10-15)26(3,24)25/h5-8,15H,4,9-14H2,1-3H3,(H,20,21)
InChIKeyMINGIJMKCOUJFR-UHFFFAOYSA-N
XLogP1.89
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111282103
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306566
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111292785
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111272338
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111394971
3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299608
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111287707
N-cyclohexyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111307762
3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559792
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111285214
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111285083

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111307426) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is MINGIJMKCOUJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2S/c1-4-20-18(22(2)14-16-5-7-17(19)8-6-16)21-13-15-9-11-23(12-10-15)26(3,24)25/h5-8,15H,4,9-14H2,1-3H3,(H,20,21).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111307426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).