1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H32IN5O — CID 111239584

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C20H31N5O.HI/c1-3-4-14-26-15-8-11-22-20(21-2)23-16-18-9-5-6-10-19(18)17-25-13-7-12-24-25;/h5-7,9-10,12-13H,3-4,8,11,14-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyYNWIFJWHAMOZBU-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.42
Rot. Bonds11

About 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111239584) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111239584
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C20H31N5O.HI/c1-3-4-14-26-15-8-11-22-20(21-2)23-16-18-9-5-6-10-19(18)17-25-13-7-12-24-25;/h5-7,9-10,12-13H,3-4,8,11,14-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyYNWIFJWHAMOZBU-UHFFFAOYSA-N
XLogP3.42
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.42
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

2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111850919
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849552
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851581
1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111239286
1-[3-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850547
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694107
1-[4-(diethylamino)butyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851891
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111239584) is 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1ccccc1Cn1cccn1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YNWIFJWHAMOZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-3-4-14-26-15-8-11-22-20(21-2)23-16-18-9-5-6-10-19(18)17-25-13-7-12-24-25;/h5-7,9-10,12-13H,3-4,8,11,14-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111239584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).