1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

C22H33IN4O3 — CID 109430868

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C2(CN/C(=N/C)NCc3nc(C)c(C)o3)CCOCC2)cc1.I
InChIInChI=1S/C22H32N4O3.HI/c1-5-28-19-8-6-18(7-9-19)22(10-12-27-13-11-22)15-25-21(23-4)24-14-20-26-16(2)17(3)29-20;/h6-9H,5,10-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyHFEMIOCZEIJCOB-UHFFFAOYSA-N
MW528.44 g/mol
LogP3.72
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109430868) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109430868
Molecular FormulaC22H33IN4O3
Molecular Weight528.44 g/mol
Exact Mass528.16
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C2(CN/C(=N/C)NCc3nc(C)c(C)o3)CCOCC2)cc1.I
InChIInChI=1S/C22H32N4O3.HI/c1-5-28-19-8-6-18(7-9-19)22(10-12-27-13-11-22)15-25-21(23-4)24-14-20-26-16(2)17(3)29-20;/h6-9H,5,10-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyHFEMIOCZEIJCOB-UHFFFAOYSA-N
XLogP3.72
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.72
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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428536
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109429131
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[(3-chlorophenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111176891
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109430142
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111201156
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249831
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952356
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354194

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 109430868) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is CCOc1ccc(C2(CN/C(=N/C)NCc3nc(C)c(C)o3)CCOCC2)cc1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HFEMIOCZEIJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-5-28-19-8-6-18(7-9-19)22(10-12-27-13-11-22)15-25-21(23-4)24-14-20-26-16(2)17(3)29-20;/h6-9H,5,10-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109430868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).