3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C24H33FIN3O2 — CID 111271222

IUPAC3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C24H32FN3O2.HI/c1-4-26-23(28(2)17-19-5-11-22(29-3)12-6-19)27-18-24(13-15-30-16-14-24)20-7-9-21(25)10-8-20;/h5-12H,4,13-18H2,1-3H3,(H,26,27);1H
InChIKeyVBIYZLUKSZZZMB-UHFFFAOYSA-N
MW541.45 g/mol
LogP4.60
Rot. Bonds7

About 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111271222) has the molecular formula C24H33FIN3O2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111271222
Molecular FormulaC24H33FIN3O2
Molecular Weight541.45 g/mol
Exact Mass541.16
IUPAC Name3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C24H32FN3O2.HI/c1-4-26-23(28(2)17-19-5-11-22(29-3)12-6-19)27-18-24(13-15-30-16-14-24)20-7-9-21(25)10-8-20;/h5-12H,4,13-18H2,1-3H3,(H,26,27);1H
InChIKeyVBIYZLUKSZZZMB-UHFFFAOYSA-N
XLogP4.60
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384380
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386370
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288546
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287660
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111272718
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424795
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271519
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111271222) is 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is VBIYZLUKSZZZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2.HI/c1-4-26-23(28(2)17-19-5-11-22(29-3)12-6-19)27-18-24(13-15-30-16-14-24)20-7-9-21(25)10-8-20;/h5-12H,4,13-18H2,1-3H3,(H,26,27);1H.
What are the key properties of 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 541.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111271222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).