2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide

C13H28IN5 — CID 54732009

IUPAC2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC(C)(C)N1CCN(C)CC1.I
InChIInChI=1S/C13H27N5.HI/c1-5-6-15-12(14)16-11-13(2,3)18-9-7-17(4)8-10-18;/h5H,1,6-11H2,2-4H3,(H3,14,15,16);1H
InChIKeyCHWNZFGHORUTBX-UHFFFAOYSA-N
MW381.31 g/mol
LogP0.72
Rot. Bonds5

About 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide

2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 54732009) has the molecular formula C13H28IN5 and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID54732009
Molecular FormulaC13H28IN5
Molecular Weight381.31 g/mol
Exact Mass381.14
IUPAC Name2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC(C)(C)N1CCN(C)CC1.I
InChIInChI=1S/C13H27N5.HI/c1-5-6-15-12(14)16-11-13(2,3)18-9-7-17(4)8-10-18;/h5H,1,6-11H2,2-4H3,(H3,14,15,16);1H
InChIKeyCHWNZFGHORUTBX-UHFFFAOYSA-N
XLogP0.72
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide (CID 54732009) is 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CC(C)(C)N1CCN(C)CC1.I.
What is the InChIKey of 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is CHWNZFGHORUTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5.HI/c1-5-6-15-12(14)16-11-13(2,3)18-9-7-17(4)8-10-18;/h5H,1,6-11H2,2-4H3,(H3,14,15,16);1H.
What are the key properties of 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide?
2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 381.31 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 54732009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).