1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C20H35IN4O2S — CID 111387033

IUPAC1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-4-21-20(22-12-5-13-24-14-10-17(2)11-15-24)23-16-18-6-8-19(9-7-18)27(3,25)26;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyOCQVABWXIDTTQY-UHFFFAOYSA-N
MW522.50 g/mol
LogP2.89
Rot. Bonds8

About 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111387033) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111387033
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-4-21-20(22-12-5-13-24-14-10-17(2)11-15-24)23-16-18-6-8-19(9-7-18)27(3,25)26;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyOCQVABWXIDTTQY-UHFFFAOYSA-N
XLogP2.89
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 52.89
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

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387069
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
4-[[[ethylamino-[4-(4-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873085
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111387070
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613351
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387408
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111183629
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388118
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111387033) is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCCN1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OCQVABWXIDTTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-4-21-20(22-12-5-13-24-14-10-17(2)11-15-24)23-16-18-6-8-19(9-7-18)27(3,25)26;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111387033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).