1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C17H29IN4 — CID 111056835

IUPAC1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCN2CCCC(C)C2)c1.I
InChIInChI=1S/C17H28N4.HI/c1-13-5-4-7-21(12-13)8-6-19-17(18)20-16-10-14(2)9-15(3)11-16;/h9-11,13H,4-8,12H2,1-3H3,(H3,18,19,20);1H
InChIKeyPXGIQIIPVZCCKY-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.38
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111056835) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111056835
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCN2CCCC(C)C2)c1.I
InChIInChI=1S/C17H28N4.HI/c1-13-5-4-7-21(12-13)8-6-19-17(18)20-16-10-14(2)9-15(3)11-16;/h9-11,13H,4-8,12H2,1-3H3,(H3,18,19,20);1H
InChIKeyPXGIQIIPVZCCKY-UHFFFAOYSA-N
XLogP3.38
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-(azepan-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056993
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056891
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056892
1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056937
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057172
1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056904
2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111060264
1-cyclohexyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056913
1-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096948
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056848

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111056835) is 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCN2CCCC(C)C2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PXGIQIIPVZCCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-13-5-4-7-21(12-13)8-6-19-17(18)20-16-10-14(2)9-15(3)11-16;/h9-11,13H,4-8,12H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111056835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).