1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C20H36IN3O3S — CID 111634880

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C20H35N3O3S.HI/c1-17(18-10-7-6-8-11-18)26-14-9-13-22-19(21-4)23-16-20(2,3)12-15-27(5,24)25;/h6-8,10-11,17H,9,12-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyRUKWRUBWUJKKSK-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.40
Rot. Bonds11

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111634880) has the molecular formula C20H36IN3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111634880
Molecular FormulaC20H36IN3O3S
Molecular Weight525.50 g/mol
Exact Mass525.15
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C20H35N3O3S.HI/c1-17(18-10-7-6-8-11-18)26-14-9-13-22-19(21-4)23-16-20(2,3)12-15-27(5,24)25;/h6-8,10-11,17H,9,12-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyRUKWRUBWUJKKSK-UHFFFAOYSA-N
XLogP3.40
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403869
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111578460
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979818
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111402669

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111634880) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)NCC(C)(C)CCS(C)(=O)=O.I.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is RUKWRUBWUJKKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S.HI/c1-17(18-10-7-6-8-11-18)26-14-9-13-22-19(21-4)23-16-20(2,3)12-15-27(5,24)25;/h6-8,10-11,17H,9,12-16H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111634880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).