1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C14H28IN5OS — CID 111933519

IUPAC1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(C)n1)NCCN(C)CCOC.I
InChIInChI=1S/C14H27N5OS.HI/c1-12-18-13(11-21-12)5-6-16-14(15-2)17-7-8-19(3)9-10-20-4;/h11H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyLHSHGNWAEDWWAK-UHFFFAOYSA-N
MW441.38 g/mol
LogP1.36
Rot. Bonds9

About 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933519) has the molecular formula C14H28IN5OS and a molecular weight of 441.38 g/mol. Its IUPAC name is 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111933519
Molecular FormulaC14H28IN5OS
Molecular Weight441.38 g/mol
Exact Mass441.11
IUPAC Name1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1csc(C)n1)NCCN(C)CCOC.I
InChIInChI=1S/C14H27N5OS.HI/c1-12-18-13(11-21-12)5-6-16-14(15-2)17-7-8-19(3)9-10-20-4;/h11H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyLHSHGNWAEDWWAK-UHFFFAOYSA-N
XLogP1.36
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111653107
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111651314
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992
ethyl 4-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111933935
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934821
methyl 4-[2-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111933422
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651301
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225380
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111228804
methyl 7-[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]heptanoate
CID 111932078

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933519) is 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1csc(C)n1)NCCN(C)CCOC.I.
What is the InChIKey of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is LHSHGNWAEDWWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5OS.HI/c1-12-18-13(11-21-12)5-6-16-14(15-2)17-7-8-19(3)9-10-20-4;/h11H,5-10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 441.38 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).