1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine

C21H31FN4O2 — CID 111711413

IUPAC1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H31FN4O2/c1-6-23-20(25-13-18(27-5)21(2,3)4)24-12-11-17-14-28-19(26-17)15-7-9-16(22)10-8-15/h7-10,14,18H,6,11-13H2,1-5H3,(H2,23,24,25)
InChIKeyQNBCVTJZEKILBL-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.64
Rot. Bonds8

About 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111711413) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111711413
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H31FN4O2/c1-6-23-20(25-13-18(27-5)21(2,3)4)24-12-11-17-14-28-19(26-17)15-7-9-16(22)10-8-15/h7-10,14,18H,6,11-13H2,1-5H3,(H2,23,24,25)
InChIKeyQNBCVTJZEKILBL-UHFFFAOYSA-N
XLogP3.64
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide
CID 111385862
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704850
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111694059
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111880707
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665832
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180426
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111711395

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111711413) is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine is CCN/C(=N\CC(OC)C(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is QNBCVTJZEKILBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-6-23-20(25-13-18(27-5)21(2,3)4)24-12-11-17-14-28-19(26-17)15-7-9-16(22)10-8-15/h7-10,14,18H,6,11-13H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 390.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111711413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).