1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C24H32N6O2 — CID 111905581

IUPAC1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NCCCn2cccn2)cc1
InChIInChI=1S/C24H32N6O2/c1-3-18-31-21-9-11-22(12-10-21)32-23-20(8-5-13-26-23)19-28-24(25-4-2)27-14-6-16-30-17-7-15-29-30/h5,7-13,15,17H,3-4,6,14,16,18-19H2,1-2H3,(H2,25,27,28)
InChIKeyCHMFUXYNZFVUKW-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.00
Rot. Bonds12

About 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111905581) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111905581
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NCCCn2cccn2)cc1
InChIInChI=1S/C24H32N6O2/c1-3-18-31-21-9-11-22(12-10-21)32-23-20(8-5-13-26-23)19-28-24(25-4-2)27-14-6-16-30-17-7-15-29-30/h5,7-13,15,17H,3-4,6,14,16,18-19H2,1-2H3,(H2,25,27,28)
InChIKeyCHMFUXYNZFVUKW-UHFFFAOYSA-N
XLogP4.00
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.00
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-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970638
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111929334
1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111068670
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905475
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111555286
1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111150673
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111905581) is 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NCCCn2cccn2)cc1.
What is the InChIKey of 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is CHMFUXYNZFVUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-3-18-31-21-9-11-22(12-10-21)32-23-20(8-5-13-26-23)19-28-24(25-4-2)27-14-6-16-30-17-7-15-29-30/h5,7-13,15,17H,3-4,6,14,16,18-19H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 436.56 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111905581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).