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

C18H34IN5O — CID 111576226

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC(C)Cn1cccn1.I
InChIInChI=1S/C18H33N5O.HI/c1-16(15-23-12-7-10-22-23)14-21-18(19-2)20-11-13-24-17-8-5-3-4-6-9-17;/h7,10,12,16-17H,3-6,8-9,11,13-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyODPDURKFOOXSJE-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.04
Rot. Bonds8

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

1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111576226) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111576226
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC(C)Cn1cccn1.I
InChIInChI=1S/C18H33N5O.HI/c1-16(15-23-12-7-10-22-23)14-21-18(19-2)20-11-13-24-17-8-5-3-4-6-9-17;/h7,10,12,16-17H,3-6,8-9,11,13-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyODPDURKFOOXSJE-UHFFFAOYSA-N
XLogP3.04
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111575336
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110976393
2-methyl-1-(4-methylpentyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111943453
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111387740
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849552
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886306
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-[3-(1-phenylethoxy)propyl]guanidine
CID 111403597
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111710569
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212906

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111576226) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCC(C)Cn1cccn1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is ODPDURKFOOXSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-16(15-23-12-7-10-22-23)14-21-18(19-2)20-11-13-24-17-8-5-3-4-6-9-17;/h7,10,12,16-17H,3-6,8-9,11,13-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111576226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).