1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C17H30IN3O3S — CID 111711246

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H29N3O3S.HI/c1-17(2,3)15(23-5)12-20-16(18-4)19-11-13-7-9-14(10-8-13)24(6,21)22;/h7-10,15H,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyIXIXJHIVCSMGJC-UHFFFAOYSA-N
MW483.42 g/mol
LogP2.43
Rot. Bonds6

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111711246) has the molecular formula C17H30IN3O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111711246
Molecular FormulaC17H30IN3O3S
Molecular Weight483.42 g/mol
Exact Mass483.11
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H29N3O3S.HI/c1-17(2,3)15(23-5)12-20-16(18-4)19-11-13-7-9-14(10-8-13)24(6,21)22;/h7-10,15H,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyIXIXJHIVCSMGJC-UHFFFAOYSA-N
XLogP2.43
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.43
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-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111710401
N-ethyl-4-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111710931
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111709753
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111711296
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111235949
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376716

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111711246) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IXIXJHIVCSMGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S.HI/c1-17(2,3)15(23-5)12-20-16(18-4)19-11-13-7-9-14(10-8-13)24(6,21)22;/h7-10,15H,11-12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 483.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111711246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).