1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C14H28IN5O — CID 111239286

IUPAC1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCn1cccn1.I
InChIInChI=1S/C14H27N5O.HI/c1-3-4-12-20-13-6-7-16-14(15-2)17-9-11-19-10-5-8-18-19;/h5,8,10H,3-4,6-7,9,11-13H2,1-2H3,(H2,15,16,17);1H
InChIKeyFAUSDDGGYJQVCK-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.87
Rot. Bonds10

About 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111239286) has the molecular formula C14H28IN5O and a molecular weight of 409.32 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111239286
Molecular FormulaC14H28IN5O
Molecular Weight409.32 g/mol
Exact Mass409.13
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCn1cccn1.I
InChIInChI=1S/C14H27N5O.HI/c1-3-4-12-20-13-6-7-16-14(15-2)17-9-11-19-10-5-8-18-19;/h5,8,10H,3-4,6-7,9,11-13H2,1-2H3,(H2,15,16,17);1H
InChIKeyFAUSDDGGYJQVCK-UHFFFAOYSA-N
XLogP1.87
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.87
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-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111402433
1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239584
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904524
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111694041
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905704
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111388052
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694107

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111239286) is 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCn1cccn1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is FAUSDDGGYJQVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O.HI/c1-3-4-12-20-13-6-7-16-14(15-2)17-9-11-19-10-5-8-18-19;/h5,8,10H,3-4,6-7,9,11-13H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 409.32 g/mol, XLogP of 1.87, 10 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-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111239286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).