1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C15H28I2N4OS — CID 111652261

IUPAC1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(I)s1)NCCN(C)CCCOC.I
InChIInChI=1S/C15H27IN4OS.HI/c1-17-15(18-8-7-13-5-6-14(16)22-13)19-9-11-20(2)10-4-12-21-3;/h5-6H,4,7-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyVUZJQAYQQZCQQF-UHFFFAOYSA-N
MW566.29 g/mol
LogP2.65
Rot. Bonds10

About 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111652261) has the molecular formula C15H28I2N4OS and a molecular weight of 566.29 g/mol. Its IUPAC name is 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111652261
Molecular FormulaC15H28I2N4OS
Molecular Weight566.29 g/mol
Exact Mass566.01
IUPAC Name1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(I)s1)NCCN(C)CCCOC.I
InChIInChI=1S/C15H27IN4OS.HI/c1-17-15(18-8-7-13-5-6-14(16)22-13)19-9-11-20(2)10-4-12-21-3;/h5-6H,4,7-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyVUZJQAYQQZCQQF-UHFFFAOYSA-N
XLogP2.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.29
LogP ≤ 52.65
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-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652347
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111650355
1-[2-(2-methoxyphenyl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652706
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652348
1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 111895481
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111653157
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111652317
N-[4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111653524
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111652261) is 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(I)s1)NCCN(C)CCCOC.I.
What is the InChIKey of 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VUZJQAYQQZCQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27IN4OS.HI/c1-17-15(18-8-7-13-5-6-14(16)22-13)19-9-11-20(2)10-4-12-21-3;/h5-6H,4,7-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.29 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111652261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).