1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C18H31IN4O2S — CID 111151667

IUPAC1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-3-4-11-20-18(19-2)21-15-16-9-8-10-17(14-16)25(23,24)22-12-6-5-7-13-22;/h8-10,14H,3-7,11-13,15H2,1-2H3,(H2,19,20,21);1H
InChIKeyAPWHQBRLQLCZGF-UHFFFAOYSA-N
MW494.44 g/mol
LogP2.94
Rot. Bonds7

About 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111151667) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111151667
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.I
InChIInChI=1S/C18H30N4O2S.HI/c1-3-4-11-20-18(19-2)21-15-16-9-8-10-17(14-16)25(23,24)22-12-6-5-7-13-22;/h8-10,14H,3-7,11-13,15H2,1-2H3,(H2,19,20,21);1H
InChIKeyAPWHQBRLQLCZGF-UHFFFAOYSA-N
XLogP2.94
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906539
1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111896985
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845370
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351188
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703701
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111142887

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111151667) is 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is APWHQBRLQLCZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-3-4-11-20-18(19-2)21-15-16-9-8-10-17(14-16)25(23,24)22-12-6-5-7-13-22;/h8-10,14H,3-7,11-13,15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111151667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).