1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine

C15H22FN3O — CID 111829117

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC1(C)COC1
InChIInChI=1S/C15H22FN3O/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-4-6-13(16)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19)
InChIKeyUOWYMKKZHQVJFM-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.92
Rot. Bonds5

About 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine (PubChem CID 111829117) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
PubChem CID111829117
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC1(C)COC1
InChIInChI=1S/C15H22FN3O/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-4-6-13(16)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19)
InChIKeyUOWYMKKZHQVJFM-UHFFFAOYSA-N
XLogP1.92
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111827490
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111829826
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111122367
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111828869
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232098
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine (CID 111829117) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCC1(C)COC1.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The InChIKey is UOWYMKKZHQVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-17-14(19-9-15(2)10-20-11-15)18-8-12-4-6-13(16)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine has a molecular weight of 279.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine is sourced from PubChem (CID 111829117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).