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

C15H28IN5OS — CID 111826321

IUPAC1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCc1csc(N2CCCC2)n1.I
InChIInChI=1S/C15H27N5OS.HI/c1-16-14(17-7-5-11-21-2)18-8-6-13-12-22-15(19-13)20-9-3-4-10-20;/h12H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyBRJZACPQSWXHQP-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.11
Rot. Bonds8

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

1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111826321) has the molecular formula C15H28IN5OS and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111826321
Molecular FormulaC15H28IN5OS
Molecular Weight453.39 g/mol
Exact Mass453.11
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCc1csc(N2CCCC2)n1.I
InChIInChI=1S/C15H27N5OS.HI/c1-16-14(17-7-5-11-21-2)18-8-6-13-12-22-15(19-13)20-9-3-4-10-20;/h12H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyBRJZACPQSWXHQP-UHFFFAOYSA-N
XLogP2.11
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyethyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111825953
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826343
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829956
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111832279
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109428918
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831251
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831862
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111831633
methyl N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamate
CID 110398213
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826720
1-ethyl-2-propyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829034
N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442014

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111826321) is 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOC)NCCc1csc(N2CCCC2)n1.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BRJZACPQSWXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS.HI/c1-16-14(17-7-5-11-21-2)18-8-6-13-12-22-15(19-13)20-9-3-4-10-20;/h12H,3-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 453.39 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111826321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).