2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C25H28N6O — CID 111592231

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C25H28N6O/c1-3-26-25(27-13-21-14-29-31(17-21)16-20-7-5-4-6-8-20)28-15-23-18-32-24(30-23)22-11-9-19(2)10-12-22/h4-12,14,17-18H,3,13,15-16H2,1-2H3,(H2,26,27,28)
InChIKeyNQLJFERTOMQWSH-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.15
Rot. Bonds8

About 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111592231) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111592231
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C25H28N6O/c1-3-26-25(27-13-21-14-29-31(17-21)16-20-7-5-4-6-8-20)28-15-23-18-32-24(30-23)22-11-9-19(2)10-12-22/h4-12,14,17-18H,3,13,15-16H2,1-2H3,(H2,26,27,28)
InChIKeyNQLJFERTOMQWSH-UHFFFAOYSA-N
XLogP4.15
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.15
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-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111591396
N-ethyl-3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111591181
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981017
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134174
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849990
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590830
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553471
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111591437
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849989
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111592231) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is NQLJFERTOMQWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-3-26-25(27-13-21-14-29-31(17-21)16-20-7-5-4-6-8-20)28-15-23-18-32-24(30-23)22-11-9-19(2)10-12-22/h4-12,14,17-18H,3,13,15-16H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 428.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111592231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).