1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C21H26N6O — CID 111864492

IUPAC1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H26N6O/c1-3-22-21(24-16-18-6-4-7-20(26-18)28-2)23-14-12-17-8-10-19(11-9-17)27-15-5-13-25-27/h4-11,13,15H,3,12,14,16H2,1-2H3,(H2,22,23,24)
InChIKeyBTTKWZATVBXPCY-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.57
Rot. Bonds8

About 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111864492) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111864492
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H26N6O/c1-3-22-21(24-16-18-6-4-7-20(26-18)28-2)23-14-12-17-8-10-19(11-9-17)27-15-5-13-25-27/h4-11,13,15H,3,12,14,16H2,1-2H3,(H2,22,23,24)
InChIKeyBTTKWZATVBXPCY-UHFFFAOYSA-N
XLogP2.57
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.57
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

1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906378
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111864184
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111340619
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863804
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111169936
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111864492) is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\Cc1cccc(OC)n1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is BTTKWZATVBXPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-3-22-21(24-16-18-6-4-7-20(26-18)28-2)23-14-12-17-8-10-19(11-9-17)27-15-5-13-25-27/h4-11,13,15H,3,12,14,16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111864492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).