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

C23H30N6O2 — CID 111905475

IUPAC2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCCCn1cccn1
InChIInChI=1S/C23H30N6O2/c1-3-17-30-20-10-4-5-11-21(20)31-22-19(9-6-12-25-22)18-27-23(24-2)26-13-7-15-29-16-8-14-28-29/h4-6,8-12,14,16H,3,7,13,15,17-18H2,1-2H3,(H2,24,26,27)
InChIKeyZRTNWWJHMYLXCI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.61
Rot. Bonds11

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

2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111905475) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111905475
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCCCn1cccn1
InChIInChI=1S/C23H30N6O2/c1-3-17-30-20-10-4-5-11-21(20)31-22-19(9-6-12-25-22)18-27-23(24-2)26-13-7-15-29-16-8-14-28-29/h4-6,8-12,14,16H,3,7,13,15,17-18H2,1-2H3,(H2,24,26,27)
InChIKeyZRTNWWJHMYLXCI-UHFFFAOYSA-N
XLogP3.61
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903839
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 110952764
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-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191111
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111903843
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904214
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111880245
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905581
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111260429

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111905475) is 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCCCn1cccn1.
What is the InChIKey of 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is ZRTNWWJHMYLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-3-17-30-20-10-4-5-11-21(20)31-22-19(9-6-12-25-22)18-27-23(24-2)26-13-7-15-29-16-8-14-28-29/h4-6,8-12,14,16H,3,7,13,15,17-18H2,1-2H3,(H2,24,26,27).
What are the key properties of 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 422.53 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111905475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).