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

C18H23ClIN3O2 — CID 111792915

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCc1ccccc1Cl.I
InChIInChI=1S/C18H22ClN3O2.HI/c1-3-20-18(21-11-13-6-4-5-7-16(13)19)22-12-14-10-15(24-2)8-9-17(14)23;/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyPGMGYLUFLFQHEO-UHFFFAOYSA-N
MW475.76 g/mol
LogP3.93
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111792915) has the molecular formula C18H23ClIN3O2 and a molecular weight of 475.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111792915
Molecular FormulaC18H23ClIN3O2
Molecular Weight475.76 g/mol
Exact Mass475.05
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCc1ccccc1Cl.I
InChIInChI=1S/C18H22ClN3O2.HI/c1-3-20-18(21-11-13-6-4-5-7-16(13)19)22-12-14-10-15(24-2)8-9-17(14)23;/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyPGMGYLUFLFQHEO-UHFFFAOYSA-N
XLogP3.93
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.76
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793849
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111794617
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111174187
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111174184
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109492614
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111174185
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111793505

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111792915) is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NCc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PGMGYLUFLFQHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.HI/c1-3-20-18(21-11-13-6-4-5-7-16(13)19)22-12-14-10-15(24-2)8-9-17(14)23;/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.76 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111792915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).