1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide

C22H32IN3O3 — CID 111081904

IUPAC1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(C)COCc2ccccc2)c1.I
InChIInChI=1S/C22H31N3O3.HI/c1-4-27-19-11-12-21(28-5-2)20(13-19)25-22(23)24-14-17(3)15-26-16-18-9-7-6-8-10-18;/h6-13,17H,4-5,14-16H2,1-3H3,(H3,23,24,25);1H
InChIKeyMKASUCVLNLFTHG-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.68
Rot. Bonds11

About 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide (PubChem CID 111081904) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
PubChem CID111081904
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(C)COCc2ccccc2)c1.I
InChIInChI=1S/C22H31N3O3.HI/c1-4-27-19-11-12-21(28-5-2)20(13-19)25-22(23)24-14-17(3)15-26-16-18-9-7-6-8-10-18;/h6-13,17H,4-5,14-16H2,1-3H3,(H3,23,24,25);1H
InChIKeyMKASUCVLNLFTHG-UHFFFAOYSA-N
XLogP4.68
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.68
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-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111801115
1-(2,5-diethoxyphenyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816925
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(3-ethoxypropyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081870
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111817223
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide (CID 111081904) is 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CC(C)COCc2ccccc2)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
The InChIKey is MKASUCVLNLFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-4-27-19-11-12-21(28-5-2)20(13-19)25-22(23)24-14-17(3)15-26-16-18-9-7-6-8-10-18;/h6-13,17H,4-5,14-16H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.68, 11 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-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111081904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).