1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine

C18H24ClFN4O — CID 111593838

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H24ClFN4O/c1-5-21-17(23-9-12-6-7-14(20)13(19)8-12)24-11-16-22-10-15(25-16)18(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H2,21,23,24)
InChIKeyKYQXAFDEDQSNHT-UHFFFAOYSA-N
MW366.87 g/mol
LogP4.02
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine (PubChem CID 111593838) has the molecular formula C18H24ClFN4O and a molecular weight of 366.87 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine
PubChem CID111593838
Molecular FormulaC18H24ClFN4O
Molecular Weight366.87 g/mol
Exact Mass366.16
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C18H24ClFN4O/c1-5-21-17(23-9-12-6-7-14(20)13(19)8-12)24-11-16-22-10-15(25-16)18(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H2,21,23,24)
InChIKeyKYQXAFDEDQSNHT-UHFFFAOYSA-N
XLogP4.02
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111595013
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111592475
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111594383
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111593690
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111595290
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111595659
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111594387
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111595616

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine (CID 111593838) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine?
The InChIKey is KYQXAFDEDQSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4O/c1-5-21-17(23-9-12-6-7-14(20)13(19)8-12)24-11-16-22-10-15(25-16)18(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine has a molecular weight of 366.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[(3-chloro-4-fluorophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111593838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).