1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H38IN5O2S — CID 111393836

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C21H37N5O2S.HI/c1-4-22-21(23-13-8-14-25(3)29(27,28)5-2)24-17-19-9-11-20(12-10-19)18-26-15-6-7-16-26;/h9-12H,4-8,13-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyNBVQPFNECUYTAR-UHFFFAOYSA-N
MW551.54 g/mol
LogP2.63
Rot. Bonds11

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393836) has the molecular formula C21H38IN5O2S and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111393836
Molecular FormulaC21H38IN5O2S
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C21H37N5O2S.HI/c1-4-22-21(23-13-8-14-25(3)29(27,28)5-2)24-17-19-9-11-20(12-10-19)18-26-15-6-7-16-26;/h9-12H,4-8,13-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyNBVQPFNECUYTAR-UHFFFAOYSA-N
XLogP2.63
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 52.63
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-3-[3-(methanesulfonamido)propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393456
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411036
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411073
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393808
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111769051
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411311
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411091
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111839821
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111201727

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393836) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NBVQPFNECUYTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S.HI/c1-4-22-21(23-13-8-14-25(3)29(27,28)5-2)24-17-19-9-11-20(12-10-19)18-26-15-6-7-16-26;/h9-12H,4-8,13-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.54 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).