2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C15H30IN5O — CID 111401466

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1cnn(C)c1.I
InChIInChI=1S/C15H29N5O.HI/c1-13(2)12-21-9-5-7-17-15(16-3)18-8-6-14-10-19-20(4)11-14;/h10-11,13H,5-9,12H2,1-4H3,(H2,16,17,18);1H
InChIKeyNXKKUTMOJSNQIT-UHFFFAOYSA-N
MW423.34 g/mol
LogP1.81
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111401466) has the molecular formula C15H30IN5O and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111401466
Molecular FormulaC15H30IN5O
Molecular Weight423.34 g/mol
Exact Mass423.15
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1cnn(C)c1.I
InChIInChI=1S/C15H29N5O.HI/c1-13(2)12-21-9-5-7-17-15(16-3)18-8-6-14-10-19-20(4)11-14;/h10-11,13H,5-9,12H2,1-4H3,(H2,16,17,18);1H
InChIKeyNXKKUTMOJSNQIT-UHFFFAOYSA-N
XLogP1.81
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 51.81
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-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111693992
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111601756
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111840085
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111277800
1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110973580
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111410401

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111401466) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCc1cnn(C)c1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NXKKUTMOJSNQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O.HI/c1-13(2)12-21-9-5-7-17-15(16-3)18-8-6-14-10-19-20(4)11-14;/h10-11,13H,5-9,12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111401466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).