1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine

C24H28N4O2 — CID 110952764

IUPAC1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCc1ccccc1
InChIInChI=1S/C24H28N4O2/c1-3-16-29-21-13-7-8-14-22(21)30-23-20(12-9-15-26-23)18-28-24(25-2)27-17-19-10-5-4-6-11-19/h4-15H,3,16-18H2,1-2H3,(H2,25,27,28)
InChIKeyHGQVXNZLFIHTLP-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.53
Rot. Bonds9

About 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine

1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 110952764) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID110952764
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCc1ccccc1
InChIInChI=1S/C24H28N4O2/c1-3-16-29-21-13-7-8-14-22(21)30-23-20(12-9-15-26-23)18-28-24(25-2)27-17-19-10-5-4-6-11-19/h4-15H,3,16-18H2,1-2H3,(H2,25,27,28)
InChIKeyHGQVXNZLFIHTLP-UHFFFAOYSA-N
XLogP4.53
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.53
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'}

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Related Compounds

1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110952639
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191111
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111406229
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905475
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111139520
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111260429
2-methyl-1-[(3-methylphenyl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111900879
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111529292
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970637
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968263
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111245303

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (CID 110952764) is 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is CCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is HGQVXNZLFIHTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-3-16-29-21-13-7-8-14-22(21)30-23-20(12-9-15-26-23)18-28-24(25-2)27-17-19-10-5-4-6-11-19/h4-15H,3,16-18H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 404.51 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 110952764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).