1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

C19H32IN3O2S — CID 111852539

IUPAC1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C19H31N3O2S.HI/c1-3-20-18(21-14-9-15-25(2,23)24)22-16-19(12-7-8-13-19)17-10-5-4-6-11-17;/h4-6,10-11H,3,7-9,12-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyHSHPYMYRWHHBMW-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.11
Rot. Bonds8

About 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111852539) has the molecular formula C19H32IN3O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111852539
Molecular FormulaC19H32IN3O2S
Molecular Weight493.46 g/mol
Exact Mass493.13
IUPAC Name1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C19H31N3O2S.HI/c1-3-20-18(21-14-9-15-25(2,23)24)22-16-19(12-7-8-13-19)17-10-5-4-6-11-17;/h4-6,10-11H,3,7-9,12-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyHSHPYMYRWHHBMW-UHFFFAOYSA-N
XLogP3.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.11
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

1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687281
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111580853

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111852539) is 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is HSHPYMYRWHHBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.HI/c1-3-20-18(21-14-9-15-25(2,23)24)22-16-19(12-7-8-13-19)17-10-5-4-6-11-17;/h4-6,10-11H,3,7-9,12-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).