1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C24H29IN4O2 — CID 111199473

IUPAC1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(Oc2cccc(OC)c2)nc1.I
InChIInChI=1S/C24H28N4O2.HI/c1-25-24(26-15-7-10-19-8-4-3-5-9-19)28-18-20-13-14-23(27-17-20)30-22-12-6-11-21(16-22)29-2;/h3-6,8-9,11-14,16-17H,7,10,15,18H2,1-2H3,(H2,25,26,28);1H
InChIKeyZFADAUJCFSDWBQ-UHFFFAOYSA-N
MW532.43 g/mol
LogP4.80
Rot. Bonds9

About 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199473) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199473
Molecular FormulaC24H29IN4O2
Molecular Weight532.43 g/mol
Exact Mass532.13
IUPAC Name1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(Oc2cccc(OC)c2)nc1.I
InChIInChI=1S/C24H28N4O2.HI/c1-25-24(26-15-7-10-19-8-4-3-5-9-19)28-18-20-13-14-23(27-17-20)30-22-12-6-11-21(16-22)29-2;/h3-6,8-9,11-14,16-17H,7,10,15,18H2,1-2H3,(H2,25,26,28);1H
InChIKeyZFADAUJCFSDWBQ-UHFFFAOYSA-N
XLogP4.80
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134454
1-butyl-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111149946
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111361795
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dimethylguanidine
CID 110916201
1-(2-ethoxyethyl)-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111895587
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178537
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-(furan-2-ylmethyl)-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110934076
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249543
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947930
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551871
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111853054

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111199473) is 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCc1ccc(Oc2cccc(OC)c2)nc1.I.
What is the InChIKey of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is ZFADAUJCFSDWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.HI/c1-25-24(26-15-7-10-19-8-4-3-5-9-19)28-18-20-13-14-23(27-17-20)30-22-12-6-11-21(16-22)29-2;/h3-6,8-9,11-14,16-17H,7,10,15,18H2,1-2H3,(H2,25,26,28);1H.
What are the key properties of 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).