1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C19H30F3IN4O2S — CID 111324123

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H29F3N4O2S.HI/c1-4-23-18(24-13-15-8-10-26(11-9-15)29(3,27)28)25-14(2)16-6-5-7-17(12-16)19(20,21)22;/h5-7,12,14-15H,4,8-11,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyPSMPXQDMRWWMJN-UHFFFAOYSA-N
MW562.44 g/mol
LogP3.61
Rot. Bonds6

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111324123) has the molecular formula C19H30F3IN4O2S and a molecular weight of 562.44 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111324123
Molecular FormulaC19H30F3IN4O2S
Molecular Weight562.44 g/mol
Exact Mass562.11
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H29F3N4O2S.HI/c1-4-23-18(24-13-15-8-10-26(11-9-15)29(3,27)28)25-14(2)16-6-5-7-17(12-16)19(20,21)22;/h5-7,12,14-15H,4,8-11,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyPSMPXQDMRWWMJN-UHFFFAOYSA-N
XLogP3.61
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.44
LogP ≤ 53.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine
CID 111321824
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295695
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711583
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111204026
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111892320
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
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1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109482486
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402837
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560170
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111324079

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111324123) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is PSMPXQDMRWWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2S.HI/c1-4-23-18(24-13-15-8-10-26(11-9-15)29(3,27)28)25-14(2)16-6-5-7-17(12-16)19(20,21)22;/h5-7,12,14-15H,4,8-11,13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 562.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111324123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).