2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine

C16H28N4O — CID 111038712

IUPAC2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ccc(OC)nc1
InChIInChI=1S/C16H28N4O/c1-3-4-5-6-7-8-11-18-16(17)20-13-14-9-10-15(21-2)19-12-14/h9-10,12H,3-8,11,13H2,1-2H3,(H3,17,18,20)
InChIKeyZXCPCMNCEHOJGH-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.86
Rot. Bonds10

About 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine

2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine (PubChem CID 111038712) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine
PubChem CID111038712
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ccc(OC)nc1
InChIInChI=1S/C16H28N4O/c1-3-4-5-6-7-8-11-18-16(17)20-13-14-9-10-15(21-2)19-12-14/h9-10,12H,3-8,11,13H2,1-2H3,(H3,17,18,20)
InChIKeyZXCPCMNCEHOJGH-UHFFFAOYSA-N
XLogP2.86
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
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-[(6-methoxy-3-pyridinyl)methyl]-1-propylguanidine;hydroiodide
CID 110924455
1-butyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111061095
1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]guanidine
CID 111086403
1-butyl-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111051192
1-butyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061031
2-[(6-methoxy-3-pyridinyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111038772
1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041567
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
1-hexyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111161885
2-[(6-methoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 62989669
1-hexyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048746
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine?
The IUPAC name of 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine (CID 111038712) is 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine.
What is the SMILES notation for 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine?
The canonical SMILES for 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1ccc(OC)nc1.
What is the InChIKey of 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine?
The InChIKey is ZXCPCMNCEHOJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-3-4-5-6-7-8-11-18-16(17)20-13-14-9-10-15(21-2)19-12-14/h9-10,12H,3-8,11,13H2,1-2H3,(H3,17,18,20).
What are the key properties of 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine?
2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine has a molecular weight of 292.43 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine is sourced from PubChem (CID 111038712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).