1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C21H28N6O — CID 111552062

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C21H28N6O/c1-15(13-27-17(3)10-16(2)26-27)11-23-21(22-4)24-12-19-14-28-20(25-19)18-8-6-5-7-9-18/h5-10,14-15H,11-13H2,1-4H3,(H2,22,23,24)
InChIKeyVPYPMXRFQQCQJJ-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.16
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552062) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552062
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C21H28N6O/c1-15(13-27-17(3)10-16(2)26-27)11-23-21(22-4)24-12-19-14-28-20(25-19)18-8-6-5-7-9-18/h5-10,14-15H,11-13H2,1-4H3,(H2,22,23,24)
InChIKeyVPYPMXRFQQCQJJ-UHFFFAOYSA-N
XLogP3.16
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.16
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-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553855
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553085
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111264698
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552707
2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980457
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552518
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551771
2-ethyl-5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazole-3-carboxamide
CID 75494256

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552062) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCc1coc(-c2ccccc2)n1)NCC(C)Cn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is VPYPMXRFQQCQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-15(13-27-17(3)10-16(2)26-27)11-23-21(22-4)24-12-19-14-28-20(25-19)18-8-6-5-7-9-18/h5-10,14-15H,11-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 380.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).