3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C18H32IN5OS — CID 109456729

IUPAC3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(C2CC2)C1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C18H31N5OS.HI/c1-13(24-4)17-21-15(12-25-17)11-22(3)18(19-2)20-9-14-7-8-23(10-14)16-5-6-16;/h12-14,16H,5-11H2,1-4H3,(H,19,20);1H
InChIKeyQXRPVSBWVWZWMB-UHFFFAOYSA-N
MW493.46 g/mol
LogP2.96
Rot. Bonds7

About 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456729) has the molecular formula C18H32IN5OS and a molecular weight of 493.46 g/mol. Its IUPAC name is 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109456729
Molecular FormulaC18H32IN5OS
Molecular Weight493.46 g/mol
Exact Mass493.14
IUPAC Name3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(C2CC2)C1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C18H31N5OS.HI/c1-13(24-4)17-21-15(12-25-17)11-22(3)18(19-2)20-9-14-7-8-23(10-14)16-5-6-16;/h12-14,16H,5-11H2,1-4H3,(H,19,20);1H
InChIKeyQXRPVSBWVWZWMB-UHFFFAOYSA-N
XLogP2.96
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109455767
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109454879
3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456095
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109457053
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272143
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109456376
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109454949
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109455435
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109456025
2-cyclopentyl-N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]acetamide
CID 109455744
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456366
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109456775

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456729) is 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC1CCN(C2CC2)C1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is QXRPVSBWVWZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS.HI/c1-13(24-4)17-21-15(12-25-17)11-22(3)18(19-2)20-9-14-7-8-23(10-14)16-5-6-16;/h12-14,16H,5-11H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).