1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide

C16H26IN3O2S — CID 120973782

IUPAC1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC2(S(C)(=O)=O)CCCC2)c1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-12-8-13(2)10-14(9-12)19-15(17)18-11-16(22(3,20)21)6-4-5-7-16;/h8-10H,4-7,11H2,1-3H3,(H3,17,18,19);1H
InChIKeyMCPUPADZUCRFOP-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.01
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 120973782) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID120973782
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC Name1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC2(S(C)(=O)=O)CCCC2)c1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-12-8-13(2)10-14(9-12)19-15(17)18-11-16(22(3,20)21)6-4-5-7-16;/h8-10H,4-7,11H2,1-3H3,(H3,17,18,19);1H
InChIKeyMCPUPADZUCRFOP-UHFFFAOYSA-N
XLogP3.01
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
CID 120973744
1-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790
1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 120605900
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751822
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 122099503
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
1-cyclobutyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 122096093

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide (CID 120973782) is 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC2(S(C)(=O)=O)CCCC2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is MCPUPADZUCRFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/c1-12-8-13(2)10-14(9-12)19-15(17)18-11-16(22(3,20)21)6-4-5-7-16;/h8-10H,4-7,11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120973782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).