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

C13H26IN5O — CID 111057483

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C13H25N5O.HI/c1-11(2)10-16-13(14)15-4-5-17-6-8-18(9-7-17)12(3)19;/h1,4-10H2,2-3H3,(H3,14,15,16);1H
InChIKeyCGQZPCVRICAWHS-UHFFFAOYSA-N
MW395.29 g/mol
LogP0.25
Rot. Bonds5

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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111057483) has the molecular formula C13H26IN5O and a molecular weight of 395.29 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111057483
Molecular FormulaC13H26IN5O
Molecular Weight395.29 g/mol
Exact Mass395.12
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C13H25N5O.HI/c1-11(2)10-16-13(14)15-4-5-17-6-8-18(9-7-17)12(3)19;/h1,4-10H2,2-3H3,(H3,14,15,16);1H
InChIKeyCGQZPCVRICAWHS-UHFFFAOYSA-N
XLogP0.25
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 50.25
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

1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111057045
2-(2-methylprop-2-enyl)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062156
2-(2-methylprop-2-enyl)-1-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059920
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111029596
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111821915
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
N,N-diethyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111054612
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930
1-[(1-methylpiperidin-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111086810
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111811082
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111057483) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is CGQZPCVRICAWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O.HI/c1-11(2)10-16-13(14)15-4-5-17-6-8-18(9-7-17)12(3)19;/h1,4-10H2,2-3H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 395.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111057483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).