1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C21H30IN3O3 — CID 111045391

IUPAC1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(OC(C)C)cc2)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-25-18-11-12-20(26-6-2)19(13-18)24-21(22)23-14-16-7-9-17(10-8-16)27-15(3)4;/h7-13,15H,5-6,14H2,1-4H3,(H3,22,23,24);1H
InChIKeyFPXLLUOMEYNJAQ-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.82
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111045391) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111045391
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(OC(C)C)cc2)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-25-18-11-12-20(26-6-2)19(13-18)24-21(22)23-14-16-7-9-17(10-8-16)27-15(3)4;/h7-13,15H,5-6,14H2,1-4H3,(H3,22,23,24);1H
InChIKeyFPXLLUOMEYNJAQ-UHFFFAOYSA-N
XLogP4.82
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.82
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-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033550
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051379
1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081904
1-(2,5-diethoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036564
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111026069

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111045391) is 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(OC(C)C)cc2)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FPXLLUOMEYNJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-5-25-18-11-12-20(26-6-2)19(13-18)24-21(22)23-14-16-7-9-17(10-8-16)27-15(3)4;/h7-13,15H,5-6,14H2,1-4H3,(H3,22,23,24);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).