1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C21H26IN5O — CID 111039683

IUPAC1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCc2ccc(-n3cccn3)cc2)cc1.I
InChIInChI=1S/C21H25N5O.HI/c1-16(2)27-20-10-6-18(7-11-20)25-21(22)23-14-12-17-4-8-19(9-5-17)26-15-3-13-24-26;/h3-11,13,15-16H,12,14H2,1-2H3,(H3,22,23,25);1H
InChIKeyQNYQLGKYTUBQTB-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.25
Rot. Bonds7

About 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111039683) has the molecular formula C21H26IN5O and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111039683
Molecular FormulaC21H26IN5O
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Name1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCc2ccc(-n3cccn3)cc2)cc1.I
InChIInChI=1S/C21H25N5O.HI/c1-16(2)27-20-10-6-18(7-11-20)25-21(22)23-14-12-17-4-8-19(9-5-17)26-15-3-13-24-26;/h3-11,13,15-16H,12,14H2,1-2H3,(H3,22,23,25);1H
InChIKeyQNYQLGKYTUBQTB-UHFFFAOYSA-N
XLogP4.25
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.25
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

2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111039661
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111070583
1-(4-propan-2-yloxyphenyl)pyrazole
CID 171743656
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063303
2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111815160
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111039690
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969
1-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111039683) is 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CCc2ccc(-n3cccn3)cc2)cc1.I.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QNYQLGKYTUBQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.HI/c1-16(2)27-20-10-6-18(7-11-20)25-21(22)23-14-12-17-4-8-19(9-5-17)26-15-3-13-24-26;/h3-11,13,15-16H,12,14H2,1-2H3,(H3,22,23,25);1H.
What are the key properties of 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111039683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).