1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C23H27IN4O2 — CID 110925910

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(OCc3ccccn3)cc2)cc1.I
InChIInChI=1S/C23H26N4O2.HI/c1-28-21-9-5-18(6-10-21)13-15-26-23(24)27-16-19-7-11-22(12-8-19)29-17-20-4-2-3-14-25-20;/h2-12,14H,13,15-17H2,1H3,(H3,24,26,27);1H
InChIKeyVASKTKONJBWEHG-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.93
Rot. Bonds9

About 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110925910) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110925910
Molecular FormulaC23H27IN4O2
Molecular Weight518.40 g/mol
Exact Mass518.12
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(OCc3ccccn3)cc2)cc1.I
InChIInChI=1S/C23H26N4O2.HI/c1-28-21-9-5-18(6-10-21)13-15-26-23(24)27-16-19-7-11-22(12-8-19)29-17-20-4-2-3-14-25-20;/h2-12,14H,13,15-17H2,1H3,(H3,24,26,27);1H
InChIKeyVASKTKONJBWEHG-UHFFFAOYSA-N
XLogP3.93
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.93
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

2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
2-[(4-propan-2-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111045369
1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111047656
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111757816
1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047653
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714
2-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111037288
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
2-[4-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N-methylacetamide
CID 47091775
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111088393
1-[2-(4-propan-2-yloxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111049786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110925910) is 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/Cc2ccc(OCc3ccccn3)cc2)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VASKTKONJBWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-28-21-9-5-18(6-10-21)13-15-26-23(24)27-16-19-7-11-22(12-8-19)29-17-20-4-2-3-14-25-20;/h2-12,14H,13,15-17H2,1H3,(H3,24,26,27);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110925910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).