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

C18H24IN3O3 — CID 111085688

IUPAC1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cc(OC)c(O)c(OC)c2)cc1.I
InChIInChI=1S/C18H23N3O3.HI/c1-4-12-5-7-14(8-6-12)21-18(19)20-11-13-9-15(23-2)17(22)16(10-13)24-3;/h5-10,22H,4,11H2,1-3H3,(H3,19,20,21);1H
InChIKeyWYVFNJJYXXSZNA-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.52
Rot. Bonds6

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

1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111085688) has the molecular formula C18H24IN3O3 and a molecular weight of 457.31 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111085688
Molecular FormulaC18H24IN3O3
Molecular Weight457.31 g/mol
Exact Mass457.09
IUPAC Name1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cc(OC)c(O)c(OC)c2)cc1.I
InChIInChI=1S/C18H23N3O3.HI/c1-4-12-5-7-14(8-6-12)21-18(19)20-11-13-9-15(23-2)17(22)16(10-13)24-3;/h5-10,22H,4,11H2,1-3H3,(H3,19,20,21);1H
InChIKeyWYVFNJJYXXSZNA-UHFFFAOYSA-N
XLogP3.52
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.52
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

2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111085687
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111101198
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111094609
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111049662

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111085688) is 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2cc(OC)c(O)c(OC)c2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WYVFNJJYXXSZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.HI/c1-4-12-5-7-14(8-6-12)21-18(19)20-11-13-9-15(23-2)17(22)16(10-13)24-3;/h5-10,22H,4,11H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111085688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).