1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C13H29IN4 — CID 75482072

IUPAC1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCN1CCCCC1C.I
InChIInChI=1S/C13H28N4.HI/c1-4-11(2)16-13(14)15-8-10-17-9-6-5-7-12(17)3;/h11-12H,4-10H2,1-3H3,(H3,14,15,16);1H
InChIKeyJBPYWUMIJMJFOY-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.18
Rot. Bonds5

About 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 75482072) has the molecular formula C13H29IN4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID75482072
Molecular FormulaC13H29IN4
Molecular Weight368.31 g/mol
Exact Mass368.14
IUPAC Name1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCN1CCCCC1C.I
InChIInChI=1S/C13H28N4.HI/c1-4-11(2)16-13(14)15-8-10-17-9-6-5-7-12(17)3;/h11-12H,4-10H2,1-3H3,(H3,14,15,16);1H
InChIKeyJBPYWUMIJMJFOY-UHFFFAOYSA-N
XLogP2.18
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 75482072) is 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CCN1CCCCC1C.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JBPYWUMIJMJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4.HI/c1-4-11(2)16-13(14)15-8-10-17-9-6-5-7-12(17)3;/h11-12H,4-10H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 368.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 75482072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).