2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C15H30IN5O — CID 111904524

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCn1cccn1)NCCOCCC(C)C.I
InChIInChI=1S/C15H29N5O.HI/c1-14(2)6-12-21-13-9-18-15(16-3)17-7-4-10-20-11-5-8-19-20;/h5,8,11,14H,4,6-7,9-10,12-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyLTGHPCUUUMRQLW-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.12
Rot. Bonds10

About 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904524) has the molecular formula C15H30IN5O and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904524
Molecular FormulaC15H30IN5O
Molecular Weight423.34 g/mol
Exact Mass423.15
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCn1cccn1)NCCOCCC(C)C.I
InChIInChI=1S/C15H29N5O.HI/c1-14(2)6-12-21-13-9-18-15(16-3)17-7-4-10-20-11-5-8-19-20;/h5,8,11,14H,4,6-7,9-10,12-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyLTGHPCUUUMRQLW-UHFFFAOYSA-N
XLogP2.12
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.12
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-(6-methylheptan-2-yl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111172967
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111402433
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111239286
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804
1-[2-(diethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904245
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128
2-methyl-1-prop-2-enyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110983191
1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-[3-(dipropylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905704

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904524) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCn1cccn1)NCCOCCC(C)C.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is LTGHPCUUUMRQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O.HI/c1-14(2)6-12-21-13-9-18-15(16-3)17-7-4-10-20-11-5-8-19-20;/h5,8,11,14H,4,6-7,9-10,12-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).