1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide

C19H25ClIN3O3 — CID 111131035

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C19H24ClN3O3.HI/c1-4-21-19(22-11-13-5-7-15(20)8-6-13)23-12-14-9-16(25-2)18(24)17(10-14)26-3;/h5-10,24H,4,11-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyREKYZCXKYXFFQU-UHFFFAOYSA-N
MW505.78 g/mol
LogP3.94
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111131035) has the molecular formula C19H25ClIN3O3 and a molecular weight of 505.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111131035
Molecular FormulaC19H25ClIN3O3
Molecular Weight505.78 g/mol
Exact Mass505.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C19H24ClN3O3.HI/c1-4-21-19(22-11-13-5-7-15(20)8-6-13)23-12-14-9-16(25-2)18(24)17(10-14)26-3;/h5-10,24H,4,11-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyREKYZCXKYXFFQU-UHFFFAOYSA-N
XLogP3.94
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.78
LogP ≤ 53.94
H-Bond Donors ≤ 53
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]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111132478
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111266004
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259096
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183345
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473702
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111131035) is 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is REKYZCXKYXFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3.HI/c1-4-21-19(22-11-13-5-7-15(20)8-6-13)23-12-14-9-16(25-2)18(24)17(10-14)26-3;/h5-10,24H,4,11-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 505.78 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111131035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).