1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C17H29IN4O3S — CID 111064355

IUPAC1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccccc1CS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-2-3-8-19-17(18)20-13-15-6-4-5-7-16(15)14-25(22,23)21-9-11-24-12-10-21;/h4-7H,2-3,8-14H2,1H3,(H3,18,19,20);1H
InChIKeyCHEVPOLMVZCTGC-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.67
Rot. Bonds8

About 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111064355) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111064355
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC Name1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccccc1CS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-2-3-8-19-17(18)20-13-15-6-4-5-7-16(15)14-25(22,23)21-9-11-24-12-10-21;/h4-7H,2-3,8-14H2,1H3,(H3,18,19,20);1H
InChIKeyCHEVPOLMVZCTGC-UHFFFAOYSA-N
XLogP1.67
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.67
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

2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-1-phenylguanidine
CID 110925474
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111946151
1-butyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050837
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111897152
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111039747
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111963543
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111628926
2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111093819

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111064355) is 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccccc1CS(=O)(=O)N1CCOCC1.I.
What is the InChIKey of 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CHEVPOLMVZCTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-2-3-8-19-17(18)20-13-15-6-4-5-7-16(15)14-25(22,23)21-9-11-24-12-10-21;/h4-7H,2-3,8-14H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111064355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).