1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C18H24IN3O — CID 111053940

IUPAC1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccccc2COC)c1.I
InChIInChI=1S/C18H23N3O.HI/c1-3-14-7-6-10-17(11-14)21-18(19)20-12-15-8-4-5-9-16(15)13-22-2;/h4-11H,3,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyKNQAYSJKEVKEMN-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.94
Rot. Bonds6

About 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053940) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111053940
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccccc2COC)c1.I
InChIInChI=1S/C18H23N3O.HI/c1-3-14-7-6-10-17(11-14)21-18(19)20-12-15-8-4-5-9-16(15)13-22-2;/h4-11H,3,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyKNQAYSJKEVKEMN-UHFFFAOYSA-N
XLogP3.94
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111099962
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813301
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111806754

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111053940) is 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccccc2COC)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KNQAYSJKEVKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-3-14-7-6-10-17(11-14)21-18(19)20-12-15-8-4-5-9-16(15)13-22-2;/h4-11H,3,12-13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).