1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine

C17H33N5 — CID 111212981

IUPAC1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CCc1cnn(C)c1)NCC
InChIInChI=1S/C17H33N5/c1-5-7-8-9-10-15(3)21-17(18-6-2)19-12-11-16-13-20-22(4)14-16/h13-15H,5-12H2,1-4H3,(H2,18,19,21)
InChIKeyUEHHEWQNVYIEJB-UHFFFAOYSA-N
MW307.49 g/mol
LogP2.88
Rot. Bonds10

About 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine

1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine (PubChem CID 111212981) has the molecular formula C17H33N5 and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
PubChem CID111212981
Molecular FormulaC17H33N5
Molecular Weight307.49 g/mol
Exact Mass307.27
IUPAC Name1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CCc1cnn(C)c1)NCC
InChIInChI=1S/C17H33N5/c1-5-7-8-9-10-15(3)21-17(18-6-2)19-12-11-16-13-20-22(4)14-16/h13-15H,5-12H2,1-4H3,(H2,18,19,21)
InChIKeyUEHHEWQNVYIEJB-UHFFFAOYSA-N
XLogP2.88
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 52.88
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

1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949474
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110943400
1-cyclopropyl-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110988940
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111793316
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1-ethyl-3-octan-2-ylguanidine
CID 111500405
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine (CID 111212981) is 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/CCc1cnn(C)c1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The InChIKey is UEHHEWQNVYIEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5/c1-5-7-8-9-10-15(3)21-17(18-6-2)19-12-11-16-13-20-22(4)14-16/h13-15H,5-12H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine?
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine has a molecular weight of 307.49 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111212981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).