1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C13H28IN5 — CID 111057241

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C13H27N5.HI/c1-4-17-7-9-18(10-8-17)6-5-15-13(14)16-11-12(2)3;/h2,4-11H2,1,3H3,(H3,14,15,16);1H
InChIKeyFPTHHBRXGULYSY-UHFFFAOYSA-N
MW381.31 g/mol
LogP0.72
Rot. Bonds6

About 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111057241) has the molecular formula C13H28IN5 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111057241
Molecular FormulaC13H28IN5
Molecular Weight381.31 g/mol
Exact Mass381.14
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C13H27N5.HI/c1-4-17-7-9-18(10-8-17)6-5-15-13(14)16-11-12(2)3;/h2,4-11H2,1,3H3,(H3,14,15,16);1H
InChIKeyFPTHHBRXGULYSY-UHFFFAOYSA-N
XLogP0.72
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

2-(2-Methylprop-2-enyl)-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111803219
1-[4-Methyl-1-(3-methylbut-2-enyl)-4,5-dihydroimidazol-2-yl]piperazine
CID 91388993
N'-prop-2-enylpiperazine-1-carboximidamide
CID 123817252
N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 141573391
1-methylidene-3-[(Z)-N'-[(4-methylpiperazin-1-yl)methyl]-N-prop-2-enylcarbamimidoyl]-2-prop-2-enylguanidine
CID 142101601
5-Methyl-2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimidine
CID 145274823
2-[2-Methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
CID 54732009
2-[2-Methyl-2-(4-methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine
CID 54732010
2-[2-(4-Methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine
CID 54738276
2-[2-(4-Methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
CID 75482091
2-[2-(4-Ethylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
CID 110927121
2-[2-(4-Ethylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine
CID 110927122

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111057241) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is FPTHHBRXGULYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5.HI/c1-4-17-7-9-18(10-8-17)6-5-15-13(14)16-11-12(2)3;/h2,4-11H2,1,3H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 381.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111057241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).