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

C16H29IN4O3S — CID 111340180

IUPAC1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCc1ccccc1OC.I
InChIInChI=1S/C16H28N4O3S.HI/c1-4-24(21,22)20-12-7-11-18-16(17-2)19-13-10-14-8-5-6-9-15(14)23-3;/h5-6,8-9,20H,4,7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyYAVKYZVPMOTEGR-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.35
Rot. Bonds10

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

1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111340180) has the molecular formula C16H29IN4O3S and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111340180
Molecular FormulaC16H29IN4O3S
Molecular Weight484.40 g/mol
Exact Mass484.10
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCc1ccccc1OC.I
InChIInChI=1S/C16H28N4O3S.HI/c1-4-24(21,22)20-12-7-11-18-16(17-2)19-13-10-14-8-5-6-9-15(14)23-3;/h5-6,8-9,20H,4,7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyYAVKYZVPMOTEGR-UHFFFAOYSA-N
XLogP1.35
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.35
H-Bond Donors ≤ 53
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-[2-(ethylsulfonylamino)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340052
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111338818
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340351
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340420
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246813

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111340180) is 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCCc1ccccc1OC.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is YAVKYZVPMOTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.HI/c1-4-24(21,22)20-12-7-11-18-16(17-2)19-13-10-14-8-5-6-9-15(14)23-3;/h5-6,8-9,20H,4,7,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 484.40 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111340180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).