1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C16H29IN4O2S — CID 111636070

IUPAC1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C16H28N4O2S.HI/c1-4-14-9-6-7-10-15(14)13-19-16(17-5-2)18-11-8-12-20-23(3,21)22;/h6-7,9-10,20H,4-5,8,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyVYTKBOLNQVAHCO-UHFFFAOYSA-N
MW468.41 g/mol
LogP1.86
Rot. Bonds9

About 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111636070) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111636070
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CC)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C16H28N4O2S.HI/c1-4-14-9-6-7-10-15(14)13-19-16(17-5-2)18-11-8-12-20-23(3,21)22;/h6-7,9-10,20H,4-5,8,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyVYTKBOLNQVAHCO-UHFFFAOYSA-N
XLogP1.86
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
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-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374004
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111957474
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111901681
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111635509
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635344
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111881657
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635946
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
CID 109418578
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111636070) is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CC)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is VYTKBOLNQVAHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-4-14-9-6-7-10-15(14)13-19-16(17-5-2)18-11-8-12-20-23(3,21)22;/h6-7,9-10,20H,4-5,8,11-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111636070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).