1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine

C20H30FN5O — CID 111592497

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C20H30FN5O/c1-20(2,3)17-12-23-18(27-17)13-25-19(22-4)24-11-16(26(5)6)14-7-9-15(21)10-8-14/h7-10,12,16H,11,13H2,1-6H3,(H2,22,24,25)
InChIKeyWKYGWIHUFPCCHA-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.08
Rot. Bonds6

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111592497) has the molecular formula C20H30FN5O and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111592497
Molecular FormulaC20H30FN5O
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C20H30FN5O/c1-20(2,3)17-12-23-18(27-17)13-25-19(22-4)24-11-16(26(5)6)14-7-9-15(21)10-8-14/h7-10,12,16H,11,13H2,1-6H3,(H2,22,24,25)
InChIKeyWKYGWIHUFPCCHA-UHFFFAOYSA-N
XLogP3.08
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.08
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111594809
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593054
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111594782
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111867853
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111594275
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475477
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360615
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111593123

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111592497) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is WKYGWIHUFPCCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O/c1-20(2,3)17-12-23-18(27-17)13-25-19(22-4)24-11-16(26(5)6)14-7-9-15(21)10-8-14/h7-10,12,16H,11,13H2,1-6H3,(H2,22,24,25).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 375.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111592497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).