1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

C14H33IN4O3S — CID 111606692

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C14H32N4O3S.HI/c1-7-15-13(17-12-14(3,4)21-6)16-10-9-11-18(5)22(19,20)8-2;/h7-12H2,1-6H3,(H2,15,16,17);1H
InChIKeyOXGSEPFUUSPYQD-UHFFFAOYSA-N
MW464.41 g/mol
LogP1.26
Rot. Bonds10

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111606692) has the molecular formula C14H33IN4O3S and a molecular weight of 464.41 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111606692
Molecular FormulaC14H33IN4O3S
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCCN(C)S(=O)(=O)CC.I
InChIInChI=1S/C14H32N4O3S.HI/c1-7-15-13(17-12-14(3,4)21-6)16-10-9-11-18(5)22(19,20)8-2;/h7-12H2,1-6H3,(H2,15,16,17);1H
InChIKeyOXGSEPFUUSPYQD-UHFFFAOYSA-N
XLogP1.26
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 51.26
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-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608209
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975626
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605245
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606073
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111660316
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417896
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111201727
ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111607873
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929110

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111606692) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCCCN(C)S(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is OXGSEPFUUSPYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O3S.HI/c1-7-15-13(17-12-14(3,4)21-6)16-10-9-11-18(5)22(19,20)8-2;/h7-12H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 464.41 g/mol, XLogP of 1.26, 10 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-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111606692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).