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

C13H27IN4 — CID 111057045

IUPAC1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCCCCC1.I
InChIInChI=1S/C13H26N4.HI/c1-12(2)11-16-13(14)15-7-10-17-8-5-3-4-6-9-17;/h1,3-11H2,2H3,(H3,14,15,16);1H
InChIKeyVVISWGWNKBOUDQ-UHFFFAOYSA-N
MW366.29 g/mol
LogP1.96
Rot. Bonds5

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

1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111057045) has the molecular formula C13H27IN4 and a molecular weight of 366.29 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111057045
Molecular FormulaC13H27IN4
Molecular Weight366.29 g/mol
Exact Mass366.13
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN1CCCCCC1.I
InChIInChI=1S/C13H26N4.HI/c1-12(2)11-16-13(14)15-7-10-17-8-5-3-4-6-9-17;/h1,3-11H2,2H3,(H3,14,15,16);1H
InChIKeyVVISWGWNKBOUDQ-UHFFFAOYSA-N
XLogP1.96
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 51.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111029596
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111057483
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
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111821915
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
2-(cyclobutylmethyl)-1-(2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119117526
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 62363121
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
1-[(1-methylpiperidin-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111086810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111057045) is 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is VVISWGWNKBOUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4.HI/c1-12(2)11-16-13(14)15-7-10-17-8-5-3-4-6-9-17;/h1,3-11H2,2H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 366.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111057045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).