2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H26F3IN4O3S — CID 109472426

IUPAC2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1CS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H25F3N4O3S.HI/c1-21-16(22-7-6-17(18,19)20)23-12-14-4-2-3-5-15(14)13-28(25,26)24-8-10-27-11-9-24;/h2-5H,6-13H2,1H3,(H2,21,22,23);1H
InChIKeyYTPGCGKUSVNYGR-UHFFFAOYSA-N
MW550.39 g/mol
LogP2.08
Rot. Bonds7

About 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472426) has the molecular formula C17H26F3IN4O3S and a molecular weight of 550.39 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472426
Molecular FormulaC17H26F3IN4O3S
Molecular Weight550.39 g/mol
Exact Mass550.07
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1CS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H25F3N4O3S.HI/c1-21-16(22-7-6-17(18,19)20)23-12-14-4-2-3-5-15(14)13-28(25,26)24-8-10-27-11-9-24;/h2-5H,6-13H2,1H3,(H2,21,22,23);1H
InChIKeyYTPGCGKUSVNYGR-UHFFFAOYSA-N
XLogP2.08
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.39
LogP ≤ 52.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111266623
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111628926
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111611585
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111898796
1-cyclohexyl-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 110958255
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111707739
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473541
2-methyl-3-(methylamino)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119697580
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472426) is 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccccc1CS(=O)(=O)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is YTPGCGKUSVNYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3S.HI/c1-21-16(22-7-6-17(18,19)20)23-12-14-4-2-3-5-15(14)13-28(25,26)24-8-10-27-11-9-24;/h2-5H,6-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 550.39 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).