1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C21H28N6O2 — CID 111586729

IUPAC1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCc1cc(C(C)C)no1
InChIInChI=1S/C21H28N6O2/c1-5-22-21(24-14-19-12-20(15(2)3)26-29-19)23-13-16-10-11-27(25-16)17-6-8-18(28-4)9-7-17/h6-12,15H,5,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyKPYXBCSJNGLXQL-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.25
Rot. Bonds8

About 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586729) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586729
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCc1cc(C(C)C)no1
InChIInChI=1S/C21H28N6O2/c1-5-22-21(24-14-19-12-20(15(2)3)26-29-19)23-13-16-10-11-27(25-16)17-6-8-18(28-4)9-7-17/h6-12,15H,5,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyKPYXBCSJNGLXQL-UHFFFAOYSA-N
XLogP3.25
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-(furan-2-ylmethyl)-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 110937213
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000418
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970692
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111169936
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111353695
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584563
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586145
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586762
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584946
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584417
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585235
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111986366

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586729) is 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NCc1cc(C(C)C)no1.
What is the InChIKey of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is KPYXBCSJNGLXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-22-21(24-14-19-12-20(15(2)3)26-29-19)23-13-16-10-11-27(25-16)17-6-8-18(28-4)9-7-17/h6-12,15H,5,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 396.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).