1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C15H28IN5OS — CID 111524811

IUPAC1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCN1CCOC.I
InChIInChI=1S/C15H27N5OS.HI/c1-12-9-17-14(22-12)11-19-15(16-2)18-10-13-5-4-6-20(13)7-8-21-3;/h9,13H,4-8,10-11H2,1-3H3,(H2,16,18,19);1H
InChIKeyZKMVYKGYCOYPOF-UHFFFAOYSA-N
MW453.39 g/mol
LogP1.85
Rot. Bonds7

About 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111524811) has the molecular formula C15H28IN5OS and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111524811
Molecular FormulaC15H28IN5OS
Molecular Weight453.39 g/mol
Exact Mass453.11
IUPAC Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1CCCN1CCOC.I
InChIInChI=1S/C15H27N5OS.HI/c1-12-9-17-14(22-12)11-19-15(16-2)18-10-13-5-4-6-20(13)7-8-21-3;/h9,13H,4-8,10-11H2,1-3H3,(H2,16,18,19);1H
InChIKeyZKMVYKGYCOYPOF-UHFFFAOYSA-N
XLogP1.85
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 51.85
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111535726
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522433
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244755
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359186
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111513675
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111938789
1-(cyclooctylmethyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523323
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202073
1-cyclohexyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 110958674
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111523837
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111524811) is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCC1CCCN1CCOC.I.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZKMVYKGYCOYPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS.HI/c1-12-9-17-14(22-12)11-19-15(16-2)18-10-13-5-4-6-20(13)7-8-21-3;/h9,13H,4-8,10-11H2,1-3H3,(H2,16,18,19);1H.
What are the key properties of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).