1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C19H33IN4O4S — CID 111679513

IUPAC1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C19H32N4O4S.HI/c1-15(27-18-7-5-6-17(12-18)26-3)13-21-19(20-2)22-14-16-8-10-23(11-9-16)28(4,24)25;/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPAGFOXJEVDXIPW-UHFFFAOYSA-N
MW540.47 g/mol
LogP1.92
Rot. Bonds8

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111679513) has the molecular formula C19H33IN4O4S and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111679513
Molecular FormulaC19H33IN4O4S
Molecular Weight540.47 g/mol
Exact Mass540.13
IUPAC Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C19H32N4O4S.HI/c1-15(27-18-7-5-6-17(12-18)26-3)13-21-19(20-2)22-14-16-8-10-23(11-9-16)28(4,24)25;/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPAGFOXJEVDXIPW-UHFFFAOYSA-N
XLogP1.92
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111685656
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111679506
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677119
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679477
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111681483
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111679513) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PAGFOXJEVDXIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S.HI/c1-15(27-18-7-5-6-17(12-18)26-3)13-21-19(20-2)22-14-16-8-10-23(11-9-16)28(4,24)25;/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111679513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).