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

C17H32IN5S — CID 109421043

IUPAC1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C)C1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H31N5S.HI/c1-14-7-5-9-22(11-14)10-6-8-19-17(18-3)21(4)12-16-13-23-15(2)20-16;/h13-14H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyUEVJNDXZSCBAMY-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.20
Rot. Bonds6

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

1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421043) has the molecular formula C17H32IN5S and a molecular weight of 465.45 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109421043
Molecular FormulaC17H32IN5S
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C)C1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H31N5S.HI/c1-14-7-5-9-22(11-14)10-6-8-19-17(18-3)21(4)12-16-13-23-15(2)20-16;/h13-14H,5-12H2,1-4H3,(H,18,19);1H
InChIKeyUEVJNDXZSCBAMY-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': '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-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109455435
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-piperidin-1-ylpentyl)guanidine
CID 109424972
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 109421030
1-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047889
1,2-dimethyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425118
3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424481
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109425010
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420808
1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420714
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422246

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421043) is 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCC(C)C1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UEVJNDXZSCBAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S.HI/c1-14-7-5-9-22(11-14)10-6-8-19-17(18-3)21(4)12-16-13-23-15(2)20-16;/h13-14H,5-12H2,1-4H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-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 1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).