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

C18H21N5O2 — CID 111980647

IUPAC1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCc1cc(CN/C(=N\C)NCc2coc(-c3ccccc3)n2)on1
InChIInChI=1S/C18H21N5O2/c1-3-14-9-16(25-23-14)11-21-18(19-2)20-10-15-12-24-17(22-15)13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyPXZJBDVUEHBMFS-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.76
Rot. Bonds6

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

1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111980647) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111980647
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCc1cc(CN/C(=N\C)NCc2coc(-c3ccccc3)n2)on1
InChIInChI=1S/C18H21N5O2/c1-3-14-9-16(25-23-14)11-21-18(19-2)20-10-15-12-24-17(22-15)13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyPXZJBDVUEHBMFS-UHFFFAOYSA-N
XLogP2.76
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.76
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

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552687
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552118
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981202
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111980608
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980534
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552480

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111980647) is 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCc1cc(CN/C(=N\C)NCc2coc(-c3ccccc3)n2)on1.
What is the InChIKey of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is PXZJBDVUEHBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-14-9-16(25-23-14)11-21-18(19-2)20-10-15-12-24-17(22-15)13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 339.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).