1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C22H33FIN5O2 — CID 111594782

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H32FN5O2.HI/c1-22(2,3)19-14-25-20(30-19)15-27-21(24-4)26-13-18(28-9-11-29-12-10-28)16-5-7-17(23)8-6-16;/h5-8,14,18H,9-13,15H2,1-4H3,(H2,24,26,27);1H
InChIKeyDUZCWARYQKOUGG-UHFFFAOYSA-N
MW545.44 g/mol
LogP3.47
Rot. Bonds6

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111594782) has the molecular formula C22H33FIN5O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111594782
Molecular FormulaC22H33FIN5O2
Molecular Weight545.44 g/mol
Exact Mass545.17
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H32FN5O2.HI/c1-22(2,3)19-14-25-20(30-19)15-27-21(24-4)26-13-18(28-9-11-29-12-10-28)16-5-7-17(23)8-6-16;/h5-8,14,18H,9-13,15H2,1-4H3,(H2,24,26,27);1H
InChIKeyDUZCWARYQKOUGG-UHFFFAOYSA-N
XLogP3.47
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111595358
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111592497
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311843
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111020372
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111311734
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964805
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111593495
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111594782) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is DUZCWARYQKOUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2.HI/c1-22(2,3)19-14-25-20(30-19)15-27-21(24-4)26-13-18(28-9-11-29-12-10-28)16-5-7-17(23)8-6-16;/h5-8,14,18H,9-13,15H2,1-4H3,(H2,24,26,27);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 545.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111594782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).