1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide

C23H26IN3O3 — CID 111032679

IUPAC1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(OCc3ccccc3)c(OC)c2)c1.I
InChIInChI=1S/C23H25N3O3.HI/c1-27-20-10-6-9-19(14-20)26-23(24)25-15-18-11-12-21(22(13-18)28-2)29-16-17-7-4-3-5-8-17;/h3-14H,15-16H2,1-2H3,(H3,24,25,26);1H
InChIKeyWXNUKKMWYYWMJX-UHFFFAOYSA-N
MW519.38 g/mol
LogP4.83
Rot. Bonds8

About 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide

1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111032679) has the molecular formula C23H26IN3O3 and a molecular weight of 519.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111032679
Molecular FormulaC23H26IN3O3
Molecular Weight519.38 g/mol
Exact Mass519.10
IUPAC Name1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(OCc3ccccc3)c(OC)c2)c1.I
InChIInChI=1S/C23H25N3O3.HI/c1-27-20-10-6-9-19(14-20)26-23(24)25-15-18-11-12-21(22(13-18)28-2)29-16-17-7-4-3-5-8-17;/h3-14H,15-16H2,1-2H3,(H3,24,25,26);1H
InChIKeyWXNUKKMWYYWMJX-UHFFFAOYSA-N
XLogP4.83
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 54.83
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-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053736
1-(3-methoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050435
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111099727
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide (CID 111032679) is 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2ccc(OCc3ccccc3)c(OC)c2)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WXNUKKMWYYWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.HI/c1-27-20-10-6-9-19(14-20)26-23(24)25-15-18-11-12-21(22(13-18)28-2)29-16-17-7-4-3-5-8-17;/h3-14H,15-16H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 519.38 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111032679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).