2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C23H33IN4O3 — CID 111201241

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccccc1N1CCOCC1.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-24-23(25-16-18-9-10-21(28-2)22(15-18)29-3)26-17-19-7-5-6-8-20(19)27-11-13-30-14-12-27;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyDBKDVBLXTVJAML-UHFFFAOYSA-N
MW540.45 g/mol
LogP3.41
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111201241) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111201241
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccccc1N1CCOCC1.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-24-23(25-16-18-9-10-21(28-2)22(15-18)29-3)26-17-19-7-5-6-8-20(19)27-11-13-30-14-12-27;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyDBKDVBLXTVJAML-UHFFFAOYSA-N
XLogP3.41
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 53.41
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111216368
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111249924
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111877253
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111854020
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111214130
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340917
1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555659
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376142

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111201241) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccccc1N1CCOCC1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DBKDVBLXTVJAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-4-24-23(25-16-18-9-10-21(28-2)22(15-18)29-3)26-17-19-7-5-6-8-20(19)27-11-13-30-14-12-27;/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111201241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).