1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide

C23H39IN4O3 — CID 111911833

IUPAC1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC2(CN3CCOCC3)CCCCC2)c1.I
InChIInChI=1S/C23H38N4O3.HI/c1-3-29-19-8-9-21(30-4-2)20(16-19)26-22(24)25-17-23(10-6-5-7-11-23)18-27-12-14-28-15-13-27;/h8-9,16H,3-7,10-15,17-18H2,1-2H3,(H3,24,25,26);1H
InChIKeyODXBMZDPJDXIEX-UHFFFAOYSA-N
MW546.49 g/mol
LogP4.11
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 111911833) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID111911833
Molecular FormulaC23H39IN4O3
Molecular Weight546.49 g/mol
Exact Mass546.21
IUPAC Name1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC2(CN3CCOCC3)CCCCC2)c1.I
InChIInChI=1S/C23H38N4O3.HI/c1-3-29-19-8-9-21(30-4-2)20(16-19)26-22(24)25-17-23(10-6-5-7-11-23)18-27-12-14-28-15-13-27;/h8-9,16H,3-7,10-15,17-18H2,1-2H3,(H3,24,25,26);1H
InChIKeyODXBMZDPJDXIEX-UHFFFAOYSA-N
XLogP4.11
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 54.11
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-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033550
1-(2,5-diethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033288
1-(3-ethylphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine
CID 111911876
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027131
1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine
CID 111039279
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 111813264
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 111911833) is 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CC2(CN3CCOCC3)CCCCC2)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is ODXBMZDPJDXIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-3-29-19-8-9-21(30-4-2)20(16-19)26-22(24)25-17-23(10-6-5-7-11-23)18-27-12-14-28-15-13-27;/h8-9,16H,3-7,10-15,17-18H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111911833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).