1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C20H35IN4O3S — CID 111622859

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C20H34N4O3S.HI/c1-20(2,3)18-16(7-6-12-27-18)14-24-19(21-4)23-13-15-8-10-17(11-9-15)28(25,26)22-5;/h8-11,16,18,22H,6-7,12-14H2,1-5H3,(H2,21,23,24);1H
InChIKeyGIWAXWGQXKWCQV-UHFFFAOYSA-N
MW538.50 g/mol
LogP2.72
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111622859) has the molecular formula C20H35IN4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111622859
Molecular FormulaC20H35IN4O3S
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C20H34N4O3S.HI/c1-20(2,3)18-16(7-6-12-27-18)14-24-19(21-4)23-13-15-8-10-17(11-9-15)28(25,26)22-5;/h8-11,16,18,22H,6-7,12-14H2,1-5H3,(H2,21,23,24);1H
InChIKeyGIWAXWGQXKWCQV-UHFFFAOYSA-N
XLogP2.72
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
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-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111624519
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624069
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111624257
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111623741
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111622845
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111623671
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111624384

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111622859) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GIWAXWGQXKWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S.HI/c1-20(2,3)18-16(7-6-12-27-18)14-24-19(21-4)23-13-15-8-10-17(11-9-15)28(25,26)22-5;/h8-11,16,18,22H,6-7,12-14H2,1-5H3,(H2,21,23,24);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111622859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).