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

C20H34ClIN4O3S — CID 109395907

IUPAC2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1ccccc1Cl)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C20H33ClN4O3S.HI/c1-4-17(28-19-9-7-6-8-18(19)21)15-24-20(22-5-2)23-14-16-10-12-25(13-11-16)29(3,26)27;/h6-9,16-17H,4-5,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyCPEDNAJAXACSDC-UHFFFAOYSA-N
MW572.94 g/mol
LogP3.34
Rot. Bonds9

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

2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109395907) has the molecular formula C20H34ClIN4O3S and a molecular weight of 572.94 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109395907
Molecular FormulaC20H34ClIN4O3S
Molecular Weight572.94 g/mol
Exact Mass572.11
IUPAC Name2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1ccccc1Cl)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C20H33ClN4O3S.HI/c1-4-17(28-19-9-7-6-8-18(19)21)15-24-20(22-5-2)23-14-16-10-12-25(13-11-16)29(3,26)27;/h6-9,16-17H,4-5,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyCPEDNAJAXACSDC-UHFFFAOYSA-N
XLogP3.34
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.94
LogP ≤ 53.34
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

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111682326
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111677829
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111007726
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111198033
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111127697
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111659182
2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
CID 111752836
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111969163
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928756

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 109395907) is 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)Oc1ccccc1Cl)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CPEDNAJAXACSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O3S.HI/c1-4-17(28-19-9-7-6-8-18(19)21)15-24-20(22-5-2)23-14-16-10-12-25(13-11-16)29(3,26)27;/h6-9,16-17H,4-5,10-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 572.94 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109395907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).