2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine

C18H33N5 — CID 111097167

IUPAC2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCCCCCCC/N=C(\N)NCCCCNc1ccccn1
InChIInChI=1S/C18H33N5/c1-2-3-4-5-6-8-15-22-18(19)23-16-11-10-14-21-17-12-7-9-13-20-17/h7,9,12-13H,2-6,8,10-11,14-16H2,1H3,(H,20,21)(H3,19,22,23)
InChIKeyWPCMDSCRAHSDJP-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.54
Rot. Bonds13

About 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine

2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111097167) has the molecular formula C18H33N5 and a molecular weight of 319.50 g/mol. Its IUPAC name is 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111097167
Molecular FormulaC18H33N5
Molecular Weight319.50 g/mol
Exact Mass319.27
IUPAC Name2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCCCCCCC/N=C(\N)NCCCCNc1ccccn1
InChIInChI=1S/C18H33N5/c1-2-3-4-5-6-8-15-22-18(19)23-16-11-10-14-21-17-12-7-9-13-20-17/h7,9,12-13H,2-6,8,10-11,14-16H2,1H3,(H,20,21)(H3,19,22,23)
InChIKeyWPCMDSCRAHSDJP-UHFFFAOYSA-N
XLogP3.54
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.54
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

1-butyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111097152
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-benzyl-1-[3-(pyridin-2-ylamino)propyl]guanidine
CID 51131507
methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide
CID 15616781
N-butylpyridin-2-amine
CID 14322668
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
1-butyl-2-(pyridin-2-ylmethyl)guanidine
CID 111023231
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111097167) is 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine is CCCCCCCC/N=C(\N)NCCCCNc1ccccn1.
What is the InChIKey of 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is WPCMDSCRAHSDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5/c1-2-3-4-5-6-8-15-22-18(19)23-16-11-10-14-21-17-12-7-9-13-20-17/h7,9,12-13H,2-6,8,10-11,14-16H2,1H3,(H,20,21)(H3,19,22,23).
What are the key properties of 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine?
2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 319.50 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111097167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).