1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C24H32IN5O2 — CID 111863795

IUPAC1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/C)NCCc2ccc(-n3cccn3)cc2)cc1OC.I
InChIInChI=1S/C24H31N5O2.HI/c1-4-16-31-22-11-8-20(17-23(22)30-3)18-27-24(25-2)26-14-12-19-6-9-21(10-7-19)29-15-5-13-28-29;/h5-11,13,15,17H,4,12,14,16,18H2,1-3H3,(H2,25,26,27);1H
InChIKeyJPWZJOCTSJDRNE-UHFFFAOYSA-N
MW549.46 g/mol
LogP4.20
Rot. Bonds10

About 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863795) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111863795
Molecular FormulaC24H32IN5O2
Molecular Weight549.46 g/mol
Exact Mass549.16
IUPAC Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCOc1ccc(CN/C(=N/C)NCCc2ccc(-n3cccn3)cc2)cc1OC.I
InChIInChI=1S/C24H31N5O2.HI/c1-4-16-31-22-11-8-20(17-23(22)30-3)18-27-24(25-2)26-14-12-19-6-9-21(10-7-19)29-15-5-13-28-29;/h5-11,13,15,17H,4,12,14,16,18H2,1-3H3,(H2,25,26,27);1H
InChIKeyJPWZJOCTSJDRNE-UHFFFAOYSA-N
XLogP4.20
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111214279
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863959
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863357
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864107
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863769
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111339674
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376697
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863392
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863770
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864194

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863795) is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCCOc1ccc(CN/C(=N/C)NCCc2ccc(-n3cccn3)cc2)cc1OC.I.
What is the InChIKey of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is JPWZJOCTSJDRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-4-16-31-22-11-8-20(17-23(22)30-3)18-27-24(25-2)26-14-12-19-6-9-21(10-7-19)29-15-5-13-28-29;/h5-11,13,15,17H,4,12,14,16,18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).