2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine

C16H31N5O — CID 110061818

IUPAC2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1c(C)nn(C)c1OC
InChIInChI=1S/C16H31N5O/c1-5-6-7-8-9-10-11-18-16(17)19-12-14-13(2)20-21(3)15(14)22-4/h5-12H2,1-4H3,(H3,17,18,19)
InChIKeyOUXKAXDGJCNLQV-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.50
Rot. Bonds10

About 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine

2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine (PubChem CID 110061818) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine
PubChem CID110061818
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1c(C)nn(C)c1OC
InChIInChI=1S/C16H31N5O/c1-5-6-7-8-9-10-11-18-16(17)19-12-14-13(2)20-21(3)15(14)22-4/h5-12H2,1-4H3,(H3,17,18,19)
InChIKeyOUXKAXDGJCNLQV-UHFFFAOYSA-N
XLogP2.50
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine
CID 111083625
1-cyclopropyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine
CID 110061776
1,3-diethyl-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 91648306
2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068793
N'-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110061873
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110061835
2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine
CID 111038712
1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111801215
2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide
CID 111062653
1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065997
2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine
CID 111033392
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 109394496

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine?
The IUPAC name of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine (CID 110061818) is 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine.
What is the SMILES notation for 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine?
The canonical SMILES for 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1c(C)nn(C)c1OC.
What is the InChIKey of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine?
The InChIKey is OUXKAXDGJCNLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-5-6-7-8-9-10-11-18-16(17)19-12-14-13(2)20-21(3)15(14)22-4/h5-12H2,1-4H3,(H3,17,18,19).
What are the key properties of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine?
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine has a molecular weight of 309.46 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-octylguanidine is sourced from PubChem (CID 110061818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).