2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide

C17H34IN5 — CID 111212906

IUPAC2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C17H33N5.HI/c1-5-6-7-8-10-16(3)21-17(18-4)19-13-15(2)14-22-12-9-11-20-22;/h9,11-12,15-16H,5-8,10,13-14H2,1-4H3,(H2,18,19,21);1H
InChIKeyOTZIMCRODVLBKN-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.66
Rot. Bonds10

About 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212906) has the molecular formula C17H34IN5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212906
Molecular FormulaC17H34IN5
Molecular Weight435.40 g/mol
Exact Mass435.19
IUPAC Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C17H33N5.HI/c1-5-6-7-8-10-16(3)21-17(18-4)19-13-15(2)14-22-12-9-11-20-22;/h9,11-12,15-16H,5-8,10,13-14H2,1-4H3,(H2,18,19,21);1H
InChIKeyOTZIMCRODVLBKN-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111195875
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171988
2-methyl-1-(4-methylpentyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111943453
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
1-butyl-1,2-dimethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111158826
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110976393
1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212394
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111610974
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111710569
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide (CID 111212906) is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N\C)NCC(C)Cn1cccn1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is OTZIMCRODVLBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5.HI/c1-5-6-7-8-10-16(3)21-17(18-4)19-13-15(2)14-22-12-9-11-20-22;/h9,11-12,15-16H,5-8,10,13-14H2,1-4H3,(H2,18,19,21);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide?
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 435.40 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).