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

C17H34IN5 — CID 111212980

IUPAC1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCc1cnn(C)c1)NCC.I
InChIInChI=1S/C17H33N5.HI/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);1H
InChIKeyOWGXUWNKLNZOTA-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.49
Rot. Bonds10

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

1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212980) has the molecular formula C17H34IN5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212980
Molecular FormulaC17H34IN5
Molecular Weight435.40 g/mol
Exact Mass435.19
IUPAC Name1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CCc1cnn(C)c1)NCC.I
InChIInChI=1S/C17H33N5.HI/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);1H
InChIKeyOWGXUWNKLNZOTA-UHFFFAOYSA-N
XLogP3.49
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111212981
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949474
1-cyclopropyl-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110988940
1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110943400
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
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide (CID 111212980) is 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/CCc1cnn(C)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is OWGXUWNKLNZOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5.HI/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);1H.
What are the key properties of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 435.40 g/mol, XLogP of 3.49, 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;hydroiodide is sourced from PubChem (CID 111212980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).