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

C17H32IN5S — CID 109424481

IUPAC3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)N(C)Cc2csc(C)n2)CC1.I
InChIInChI=1S/C17H31N5S.HI/c1-5-22-10-7-15(8-11-22)6-9-19-17(18-3)21(4)12-16-13-23-14(2)20-16;/h13,15H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyICXOJKOMERPGCT-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.20
Rot. Bonds6

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

3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109424481) has the molecular formula C17H32IN5S and a molecular weight of 465.45 g/mol. Its IUPAC name is 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109424481
Molecular FormulaC17H32IN5S
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)N(C)Cc2csc(C)n2)CC1.I
InChIInChI=1S/C17H31N5S.HI/c1-5-22-10-7-15(8-11-22)6-9-19-17(18-3)21(4)12-16-13-23-14(2)20-16;/h13,15H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyICXOJKOMERPGCT-UHFFFAOYSA-N
XLogP3.20
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422243
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422972
3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421483
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421043
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-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423547
3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424487
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
1,2-dimethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425118
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-piperidin-1-ylpentyl)guanidine
CID 109424972

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109424481) is 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN1CCC(CCN/C(=N/C)N(C)Cc2csc(C)n2)CC1.I.
What is the InChIKey of 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ICXOJKOMERPGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S.HI/c1-5-22-10-7-15(8-11-22)6-9-19-17(18-3)21(4)12-16-13-23-14(2)20-16;/h13,15H,5-12H2,1-4H3,(H,18,19);1H.
What are the key properties of 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109424481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).