1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

C13H28N4O — CID 111057070

IUPAC1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCN1CCC(O)CC1
InChIInChI=1S/C13H28N4O/c1-2-3-7-15-13(14)16-8-4-9-17-10-5-12(18)6-11-17/h12,18H,2-11H2,1H3,(H3,14,15,16)
InChIKeyKSZBYIIDUINRFV-UHFFFAOYSA-N
MW256.39 g/mol
LogP0.54
Rot. Bonds7

About 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (PubChem CID 111057070) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
PubChem CID111057070
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCN1CCC(O)CC1
InChIInChI=1S/C13H28N4O/c1-2-3-7-15-13(14)16-8-4-9-17-10-5-12(18)6-11-17/h12,18H,2-11H2,1H3,(H3,14,15,16)
InChIKeyKSZBYIIDUINRFV-UHFFFAOYSA-N
XLogP0.54
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111057067
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111056663
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520
1-butyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111060231
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111043370
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
CID 111803739

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (CID 111057070) is 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is CCCCN/C(N)=N/CCCN1CCC(O)CC1.
What is the InChIKey of 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The InChIKey is KSZBYIIDUINRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-2-3-7-15-13(14)16-8-4-9-17-10-5-12(18)6-11-17/h12,18H,2-11H2,1H3,(H3,14,15,16).
What are the key properties of 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine has a molecular weight of 256.39 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111057070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).