2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine

C24H35FN4O2 — CID 111623702

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H35FN4O2/c1-5-26-23(28-15-18-7-6-14-30-21(18)24(2,3)4)27-13-12-20-16-31-22(29-20)17-8-10-19(25)11-9-17/h8-11,16,18,21H,5-7,12-15H2,1-4H3,(H2,26,27,28)
InChIKeyYMJXXOXBSGGIBG-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.42
Rot. Bonds7

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (PubChem CID 111623702) has the molecular formula C24H35FN4O2 and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
PubChem CID111623702
Molecular FormulaC24H35FN4O2
Molecular Weight430.57 g/mol
Exact Mass430.27
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H35FN4O2/c1-5-26-23(28-15-18-7-6-14-30-21(18)24(2,3)4)27-13-12-20-16-31-22(29-20)17-8-10-19(25)11-9-17/h8-11,16,18,21H,5-7,12-15H2,1-4H3,(H2,26,27,28)
InChIKeyYMJXXOXBSGGIBG-UHFFFAOYSA-N
XLogP4.42
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.42
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'}

Analyze 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
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-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711413
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111950568
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
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
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (CID 111623702) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The InChIKey is YMJXXOXBSGGIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O2/c1-5-26-23(28-15-18-7-6-14-30-21(18)24(2,3)4)27-13-12-20-16-31-22(29-20)17-8-10-19(25)11-9-17/h8-11,16,18,21H,5-7,12-15H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine has a molecular weight of 430.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111623702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).