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

C24H30N4O2S — CID 111620522

IUPAC1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-25-24(27-15-20-16-30-23(28-20)21-7-5-13-31-21)26-14-19-6-4-12-29-22(19)18-10-8-17(2)9-11-18/h5,7-11,13,16,19,22H,3-4,6,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyXIYNDOZYDJRJGC-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.93
Rot. Bonds7

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

1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111620522) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111620522
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-25-24(27-15-20-16-30-23(28-20)21-7-5-13-31-21)26-14-19-6-4-12-29-22(19)18-10-8-17(2)9-11-18/h5,7-11,13,16,19,22H,3-4,6,12,14-15H2,1-2H3,(H2,25,26,27)
InChIKeyXIYNDOZYDJRJGC-UHFFFAOYSA-N
XLogP4.93
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.93
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-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111620020
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111619919
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111983571
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
4-[[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111619672
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620237
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111711167
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111620522) is 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2cccs2)n1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is XIYNDOZYDJRJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-25-24(27-15-20-16-30-23(28-20)21-7-5-13-31-21)26-14-19-6-4-12-29-22(19)18-10-8-17(2)9-11-18/h5,7-11,13,16,19,22H,3-4,6,12,14-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 438.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111620522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).