2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine

C13H28N4 — CID 111056663

IUPAC2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCN1CCC(C)CC1
InChIInChI=1S/C13H28N4/c1-3-4-7-15-13(14)16-8-11-17-9-5-12(2)6-10-17/h12H,3-11H2,1-2H3,(H3,14,15,16)
InChIKeyOIZASXWDSIEJGX-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.42
Rot. Bonds6

About 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine

2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine (PubChem CID 111056663) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
PubChem CID111056663
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCN1CCC(C)CC1
InChIInChI=1S/C13H28N4/c1-3-4-7-15-13(14)16-8-11-17-9-5-12(2)6-10-17/h12H,3-11H2,1-2H3,(H3,14,15,16)
InChIKeyOIZASXWDSIEJGX-UHFFFAOYSA-N
XLogP1.42
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056682
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057070
1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111059649
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
1-(2-methoxyethyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 51131494
1-butyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111060231
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
CID 111029614
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
CID 111029613
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
1-[3-(4-methylpiperidin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111034836
1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111225240

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine (CID 111056663) is 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine is CCCC/N=C(\N)NCCN1CCC(C)CC1.
What is the InChIKey of 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is OIZASXWDSIEJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-3-4-7-15-13(14)16-8-11-17-9-5-12(2)6-10-17/h12H,3-11H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine?
2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine has a molecular weight of 240.39 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111056663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).