1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide

C19H35IN4O2S — CID 111694591

IUPAC1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCCNS(=O)(=O)CC)c1ccccc1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-5-19(6-2,17-12-9-8-10-13-17)16-22-18(20-4)21-14-11-15-23-26(24,25)7-3;/h8-10,12-13,23H,5-7,11,14-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyFFAAJEBCZZVLGH-UHFFFAOYSA-N
MW510.49 g/mol
LogP2.86
Rot. Bonds11

About 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide

1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111694591) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111694591
Molecular FormulaC19H35IN4O2S
Molecular Weight510.49 g/mol
Exact Mass510.15
IUPAC Name1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCCNS(=O)(=O)CC)c1ccccc1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-5-19(6-2,17-12-9-8-10-13-17)16-22-18(20-4)21-14-11-15-23-26(24,25)7-3;/h8-10,12-13,23H,5-7,11,14-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyFFAAJEBCZZVLGH-UHFFFAOYSA-N
XLogP2.86
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.86
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-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948049
1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491715
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948754
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111694422
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111694425
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
1-(2,3-diphenylpropyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 109389328
1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340180
1-[3-[benzyl(methyl)amino]butyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111718949
1-(2-ethoxyethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111895092
1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232828

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide (CID 111694591) is 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide is CCC(CC)(CN/C(=N/C)NCCCNS(=O)(=O)CC)c1ccccc1.I.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is FFAAJEBCZZVLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-5-19(6-2,17-12-9-8-10-13-17)16-22-18(20-4)21-14-11-15-23-26(24,25)7-3;/h8-10,12-13,23H,5-7,11,14-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide?
1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111694591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).