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

C24H33FIN3O2 — CID 111232098

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC1(c2ccc(OCC)cc2)CCOCC1.I
InChIInChI=1S/C24H32FN3O2.HI/c1-3-26-23(27-17-19-5-9-21(25)10-6-19)28-18-24(13-15-29-16-14-24)20-7-11-22(12-8-20)30-4-2;/h5-12H,3-4,13-18H2,1-2H3,(H2,26,27,28);1H
InChIKeyVUTODEOGHQQGEI-UHFFFAOYSA-N
MW541.45 g/mol
LogP4.65
Rot. Bonds8

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

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111232098) has the molecular formula C24H33FIN3O2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111232098
Molecular FormulaC24H33FIN3O2
Molecular Weight541.45 g/mol
Exact Mass541.16
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC1(c2ccc(OCC)cc2)CCOCC1.I
InChIInChI=1S/C24H32FN3O2.HI/c1-3-26-23(27-17-19-5-9-21(25)10-6-19)28-18-24(13-15-29-16-14-24)20-7-11-22(12-8-20)30-4-2;/h5-12H,3-4,13-18H2,1-2H3,(H2,26,27,28);1H
InChIKeyVUTODEOGHQQGEI-UHFFFAOYSA-N
XLogP4.65
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
4-[[[ethylamino-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874210
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524312
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111902565
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111592642
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898451
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111248966
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664631
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664632
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111232098) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCC1(c2ccc(OCC)cc2)CCOCC1.I.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is VUTODEOGHQQGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2.HI/c1-3-26-23(27-17-19-5-9-21(25)10-6-19)28-18-24(13-15-29-16-14-24)20-7-11-22(12-8-20)30-4-2;/h5-12H,3-4,13-18H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 541.45 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111232098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).