2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine

C23H27N5O2 — CID 110970637

IUPAC2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESCCCOc1ccc(Oc2ncccc2CN/C(=N/C)NCc2ccccn2)cc1
InChIInChI=1S/C23H27N5O2/c1-3-15-29-20-9-11-21(12-10-20)30-22-18(7-6-14-26-22)16-27-23(24-2)28-17-19-8-4-5-13-25-19/h4-14H,3,15-17H2,1-2H3,(H2,24,27,28)
InChIKeyMARBNHFDLMMIPX-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.92
Rot. Bonds9

About 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine

2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110970637) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110970637
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESCCCOc1ccc(Oc2ncccc2CN/C(=N/C)NCc2ccccn2)cc1
InChIInChI=1S/C23H27N5O2/c1-3-15-29-20-9-11-21(12-10-20)30-22-18(7-6-14-26-22)16-27-23(24-2)28-17-19-8-4-5-13-25-19/h4-14H,3,15-17H2,1-2H3,(H2,24,27,28)
InChIKeyMARBNHFDLMMIPX-UHFFFAOYSA-N
XLogP3.92
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968263
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970638
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111963613
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111404623
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191111
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968504
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953194
1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 110952764
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019441
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110952639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine (CID 110970637) is 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine is CCCOc1ccc(Oc2ncccc2CN/C(=N/C)NCc2ccccn2)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is MARBNHFDLMMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-3-15-29-20-9-11-21(12-10-20)30-22-18(7-6-14-26-22)16-27-23(24-2)28-17-19-8-4-5-13-25-19/h4-14H,3,15-17H2,1-2H3,(H2,24,27,28).
What are the key properties of 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine?
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 405.50 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110970637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).