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

C21H28N4O2 — CID 111963613

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccc(Oc2ncccc2CN/C(=N\C)NC2CC2C)cc1
InChIInChI=1S/C21H28N4O2/c1-4-12-26-17-7-9-18(10-8-17)27-20-16(6-5-11-23-20)14-24-21(22-3)25-19-13-15(19)2/h5-11,15,19H,4,12-14H2,1-3H3,(H2,22,24,25)
InChIKeyYEQVSNYKZASKCJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.74
Rot. Bonds8

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

2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111963613) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111963613
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccc(Oc2ncccc2CN/C(=N\C)NC2CC2C)cc1
InChIInChI=1S/C21H28N4O2/c1-4-12-26-17-7-9-18(10-8-17)27-20-16(6-5-11-23-20)14-24-21(22-3)25-19-13-15(19)2/h5-11,15,19H,4,12-14H2,1-3H3,(H2,22,24,25)
InChIKeyYEQVSNYKZASKCJ-UHFFFAOYSA-N
XLogP3.74
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.74
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

2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019441
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970637
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111962547
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111404623
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953194
1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549457
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111529292
1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 110952764
2-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109385930
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961029
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-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (CID 111963613) is 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is CCCOc1ccc(Oc2ncccc2CN/C(=N\C)NC2CC2C)cc1.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is YEQVSNYKZASKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-12-26-17-7-9-18(10-8-17)27-20-16(6-5-11-23-20)14-24-21(22-3)25-19-13-15(19)2/h5-11,15,19H,4,12-14H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 368.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111963613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).