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

C18H26N4O2 — CID 111787655

IUPAC1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCCOc1ccccc1
InChIInChI=1S/C18H26N4O2/c1-3-15-13-17(24-22-15)14-21-18(19-4-2)20-11-8-12-23-16-9-6-5-7-10-16/h5-7,9-10,13H,3-4,8,11-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyLUPGSOJXKKOTJF-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.76
Rot. Bonds9

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

1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111787655) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111787655
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCCOc1ccccc1
InChIInChI=1S/C18H26N4O2/c1-3-15-13-17(24-22-15)14-21-18(19-4-2)20-11-8-12-23-16-9-6-5-7-10-16/h5-7,9-10,13H,3-4,8,11-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyLUPGSOJXKKOTJF-UHFFFAOYSA-N
XLogP2.76
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584946
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111785280
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111782130
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585178
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-propan-2-ylguanidine
CID 111780425
1-(3-butoxypropyl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111239321
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111612105
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587
1-ethyl-3-(3-phenoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111418659
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111832548

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine (CID 111787655) is 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine is CCN/C(=N\Cc1cc(CC)no1)NCCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is LUPGSOJXKKOTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-15-13-17(24-22-15)14-21-18(19-4-2)20-11-8-12-23-16-9-6-5-7-10-16/h5-7,9-10,13H,3-4,8,11-12,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine?
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 330.43 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111787655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).