3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine

C20H27FN4O2 — CID 111307724

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O2/c1-4-22-20(25(2)15-16-7-9-18(21)10-8-16)24-14-17-6-5-11-23-19(17)27-13-12-26-3/h5-11H,4,12-15H2,1-3H3,(H,22,24)
InChIKeyATOPAEZODQCZSW-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.84
Rot. Bonds9

About 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine

3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine (PubChem CID 111307724) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine
PubChem CID111307724
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O2/c1-4-22-20(25(2)15-16-7-9-18(21)10-8-16)24-14-17-6-5-11-23-19(17)27-13-12-26-3/h5-11H,4,12-15H2,1-3H3,(H,22,24)
InChIKeyATOPAEZODQCZSW-UHFFFAOYSA-N
XLogP2.84
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009529
3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274220
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111306517
1-benzyl-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950565
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
CID 111307732
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
N-ethyl-4-(4-fluorophenyl)-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165228
2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111217713
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111307230
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methylguanidine;hydroiodide
CID 111307093

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine (CID 111307724) is 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine is CCN/C(=N\Cc1cccnc1OCCOC)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine?
The InChIKey is ATOPAEZODQCZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-4-22-20(25(2)15-16-7-9-18(21)10-8-16)24-14-17-6-5-11-23-19(17)27-13-12-26-3/h5-11H,4,12-15H2,1-3H3,(H,22,24).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine?
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine has a molecular weight of 374.46 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine is sourced from PubChem (CID 111307724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).