1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C16H32IN5 — CID 111195875

IUPAC1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C16H31N5.HI/c1-5-6-7-9-15(3)20-16(17-4)18-12-14(2)13-21-11-8-10-19-21;/h8,10-11,14-15H,5-7,9,12-13H2,1-4H3,(H2,17,18,20);1H
InChIKeyDCXIWNRTBUXOKQ-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.27
Rot. Bonds9

About 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111195875) has the molecular formula C16H32IN5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111195875
Molecular FormulaC16H32IN5
Molecular Weight421.37 g/mol
Exact Mass421.17
IUPAC Name1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC(C)Cn1cccn1.I
InChIInChI=1S/C16H31N5.HI/c1-5-6-7-9-15(3)20-16(17-4)18-12-14(2)13-21-11-8-10-19-21;/h8,10-11,14-15H,5-7,9,12-13H2,1-4H3,(H2,17,18,20);1H
InChIKeyDCXIWNRTBUXOKQ-UHFFFAOYSA-N
XLogP3.27
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.27
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

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212906
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
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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
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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
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
2-methyl-1-(6-methylheptan-2-yl)-3-(3-pyrazol-1-ylpropyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111195875) is 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCC(C)Cn1cccn1.I.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is DCXIWNRTBUXOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5.HI/c1-5-6-7-9-15(3)20-16(17-4)18-12-14(2)13-21-11-8-10-19-21;/h8,10-11,14-15H,5-7,9,12-13H2,1-4H3,(H2,17,18,20);1H.
What are the key properties of 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111195875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).