2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C17H26IN5O — CID 111070583

IUPAC2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc(OC(C)C)cc1)Cn1cccn1.I
InChIInChI=1S/C17H25N5O.HI/c1-13(2)23-16-7-5-15(6-8-16)21-17(18)19-11-14(3)12-22-10-4-9-20-22;/h4-10,13-14H,11-12H2,1-3H3,(H3,18,19,21);1H
InChIKeyTTWGACSTJKZYFL-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.35
Rot. Bonds7

About 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111070583) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111070583
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc(OC(C)C)cc1)Cn1cccn1.I
InChIInChI=1S/C17H25N5O.HI/c1-13(2)23-16-7-5-15(6-8-16)21-17(18)19-11-14(3)12-22-10-4-9-20-22;/h4-10,13-14H,11-12H2,1-3H3,(H3,18,19,21);1H
InChIKeyTTWGACSTJKZYFL-UHFFFAOYSA-N
XLogP3.35
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111070545
1-(3-ethylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111070553
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111070570
1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039683
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111061464
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
2-[2-(2-hydroxyethyl)pentyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111822706
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111802395
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067508

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111070583) is 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccc(OC(C)C)cc1)Cn1cccn1.I.
What is the InChIKey of 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is TTWGACSTJKZYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-13(2)23-16-7-5-15(6-8-16)21-17(18)19-11-14(3)12-22-10-4-9-20-22;/h4-10,13-14H,11-12H2,1-3H3,(H3,18,19,21);1H.
What are the key properties of 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111070583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).