1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide

C22H25F2IN4O3 — CID 109495268

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)o1)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H24F2N4O3.HI/c1-2-25-22(27-12-18(29)15-8-10-17(11-9-15)30-21(23)24)28-14-20-26-13-19(31-20)16-6-4-3-5-7-16;/h3-11,13,18,21,29H,2,12,14H2,1H3,(H2,25,27,28);1H
InChIKeyPOPHRTMSJNLDSX-UHFFFAOYSA-N
MW558.37 g/mol
LogP4.35
Rot. Bonds9

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 109495268) has the molecular formula C22H25F2IN4O3 and a molecular weight of 558.37 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID109495268
Molecular FormulaC22H25F2IN4O3
Molecular Weight558.37 g/mol
Exact Mass558.09
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)o1)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H24F2N4O3.HI/c1-2-25-22(27-12-18(29)15-8-10-17(11-9-15)30-21(23)24)28-14-20-26-13-19(31-20)16-6-4-3-5-7-16;/h3-11,13,18,21,29H,2,12,14H2,1H3,(H2,25,27,28);1H
InChIKeyPOPHRTMSJNLDSX-UHFFFAOYSA-N
XLogP4.35
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.37
LogP ≤ 54.35
H-Bond Donors ≤ 53
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

2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 109495293
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109495002
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109494840
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109494218
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide (CID 109495268) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(-c2ccccc2)o1)NCC(O)c1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is POPHRTMSJNLDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3.HI/c1-2-25-22(27-12-18(29)15-8-10-17(11-9-15)30-21(23)24)28-14-20-26-13-19(31-20)16-6-4-3-5-7-16;/h3-11,13,18,21,29H,2,12,14H2,1H3,(H2,25,27,28);1H.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 558.37 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109495268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).