1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine

C16H31N5O — CID 111606035

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H31N5O/c1-7-17-15(19-12-16(4,5)22-6)18-9-8-10-21-14(3)11-13(2)20-21/h11H,7-10,12H2,1-6H3,(H2,17,18,19)
InChIKeyGLJLGVWRQIVROA-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.87
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine (PubChem CID 111606035) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
PubChem CID111606035
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H31N5O/c1-7-17-15(19-12-16(4,5)22-6)18-9-8-10-21-14(3)11-13(2)20-21/h11H,7-10,12H2,1-6H3,(H2,17,18,19)
InChIKeyGLJLGVWRQIVROA-UHFFFAOYSA-N
XLogP1.87
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111778581
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111279703
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111605693
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111279939
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111279840
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615840
1-[7-(dimethylamino)heptyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280751

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine (CID 111606035) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine is CCN/C(=N\CC(C)(C)OC)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
The InChIKey is GLJLGVWRQIVROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-7-17-15(19-12-16(4,5)22-6)18-9-8-10-21-14(3)11-13(2)20-21/h11H,7-10,12H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine has a molecular weight of 309.46 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine is sourced from PubChem (CID 111606035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).