1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

C11H27IN4O3S — CID 110942737

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCOC)S(C)(=O)=O.I
InChIInChI=1S/C11H26N4O3S.HI/c1-5-15(19(4,16)17)9-6-7-13-11(12-2)14-8-10-18-3;/h5-10H2,1-4H3,(H2,12,13,14);1H
InChIKeyJYQGLZXWIZWGGH-UHFFFAOYSA-N
MW422.33 g/mol
LogP0.09
Rot. Bonds9

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 110942737) has the molecular formula C11H27IN4O3S and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID110942737
Molecular FormulaC11H27IN4O3S
Molecular Weight422.33 g/mol
Exact Mass422.08
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCOC)S(C)(=O)=O.I
InChIInChI=1S/C11H26N4O3S.HI/c1-5-15(19(4,16)17)9-6-7-13-11(12-2)14-8-10-18-3;/h5-10H2,1-4H3,(H2,12,13,14);1H
InChIKeyJYQGLZXWIZWGGH-UHFFFAOYSA-N
XLogP0.09
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 50.09
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-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405113
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111869129
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110917859
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111214824
1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111128203
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245079
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415817
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251160

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 110942737) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N/C)NCCOC)S(C)(=O)=O.I.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is JYQGLZXWIZWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O3S.HI/c1-5-15(19(4,16)17)9-6-7-13-11(12-2)14-8-10-18-3;/h5-10H2,1-4H3,(H2,12,13,14);1H.
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 422.33 g/mol, XLogP of 0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110942737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).