1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C21H29ClIN3O3 — CID 111132478

IUPAC1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-5-23-21(24-13-15-7-9-17(22)10-8-15)25-14-16-11-18(26-3)20(28-6-2)19(12-16)27-4;/h7-12H,5-6,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyJFWYAHYBPJJZEP-UHFFFAOYSA-N
MW533.84 g/mol
LogP4.63
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111132478) has the molecular formula C21H29ClIN3O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111132478
Molecular FormulaC21H29ClIN3O3
Molecular Weight533.84 g/mol
Exact Mass533.09
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-5-23-21(24-13-15-7-9-17(22)10-8-15)25-14-16-11-18(26-3)20(28-6-2)19(12-16)27-4;/h7-12H,5-6,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyJFWYAHYBPJJZEP-UHFFFAOYSA-N
XLogP4.63
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.84
LogP ≤ 54.63
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-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111131035
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846767
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897524
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938650
1-cyclopropyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110988261
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-butyl-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-ethylguanidine
CID 111150358

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111132478) is 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JFWYAHYBPJJZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3.HI/c1-5-23-21(24-13-15-7-9-17(22)10-8-15)25-14-16-11-18(26-3)20(28-6-2)19(12-16)27-4;/h7-12H,5-6,13-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 533.84 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111132478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).