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

C23H33IN4O3 — CID 111033550

IUPAC1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(CN3CCOCC3)cc2)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-3-29-20-9-10-22(30-4-2)21(15-20)26-23(24)25-16-18-5-7-19(8-6-18)17-27-11-13-28-14-12-27;/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H3,24,25,26);1H
InChIKeySAZGZPOTHDYPIF-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.86
Rot. Bonds9

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

1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111033550) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111033550
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(CN3CCOCC3)cc2)c1.I
InChIInChI=1S/C23H32N4O3.HI/c1-3-29-20-9-10-22(30-4-2)21(15-20)26-23(24)25-16-18-5-7-19(8-6-18)17-27-11-13-28-14-12-27;/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H3,24,25,26);1H
InChIKeySAZGZPOTHDYPIF-UHFFFAOYSA-N
XLogP3.86
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.86
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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033288
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111911833
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033522
1-(2,5-diethoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036564
1-(2,5-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033263
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033549
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
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-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111033550) is 1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(CN3CCOCC3)cc2)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SAZGZPOTHDYPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-3-29-20-9-10-22(30-4-2)21(15-20)26-23(24)25-16-18-5-7-19(8-6-18)17-27-11-13-28-14-12-27;/h5-10,15H,3-4,11-14,16-17H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.86, 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-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111033550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).