3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide

C18H31IN4O2S — CID 109496509

IUPAC3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1cccc(CS(=O)(=O)NC)c1)NCC.I
InChIInChI=1S/C18H30N4O2S.HI/c1-5-7-8-12-22(4)18(20-6-2)21-14-16-10-9-11-17(13-16)15-25(23,24)19-3;/h5,9-11,13,19H,1,6-8,12,14-15H2,2-4H3,(H,20,21);1H
InChIKeyUGMGZUMMLVRKML-UHFFFAOYSA-N
MW494.44 g/mol
LogP2.72
Rot. Bonds10

About 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide

3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496509) has the molecular formula C18H31IN4O2S and a molecular weight of 494.44 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496509
Molecular FormulaC18H31IN4O2S
Molecular Weight494.44 g/mol
Exact Mass494.12
IUPAC Name3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1cccc(CS(=O)(=O)NC)c1)NCC.I
InChIInChI=1S/C18H30N4O2S.HI/c1-5-7-8-12-22(4)18(20-6-2)21-14-16-10-9-11-17(13-16)15-25(23,24)19-3;/h5,9-11,13,19H,1,6-8,12,14-15H2,2-4H3,(H,20,21);1H
InChIKeyUGMGZUMMLVRKML-UHFFFAOYSA-N
XLogP2.72
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.72
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110951090
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111274973
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109497768
5-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109498764
methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109497423

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109496509) is 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1cccc(CS(=O)(=O)NC)c1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is UGMGZUMMLVRKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S.HI/c1-5-7-8-12-22(4)18(20-6-2)21-14-16-10-9-11-17(13-16)15-25(23,24)19-3;/h5,9-11,13,19H,1,6-8,12,14-15H2,2-4H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 494.44 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).