1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

C21H24FN3O2 — CID 111266959

IUPAC1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
SMILESC#CCOc1cc(C/N=C(\NCC)NCc2ccccc2F)ccc1OC
InChIInChI=1S/C21H24FN3O2/c1-4-12-27-20-13-16(10-11-19(20)26-3)14-24-21(23-5-2)25-15-17-8-6-7-9-18(17)22/h1,6-11,13H,5,12,14-15H2,2-3H3,(H2,23,24,25)
InChIKeyGCOVQWHXJFYDSX-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.10
Rot. Bonds8

About 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (PubChem CID 111266959) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
PubChem CID111266959
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
SMILESC#CCOc1cc(C/N=C(\NCC)NCc2ccccc2F)ccc1OC
InChIInChI=1S/C21H24FN3O2/c1-4-12-27-20-13-16(10-11-19(20)26-3)14-24-21(23-5-2)25-15-17-8-6-7-9-18(17)22/h1,6-11,13H,5,12,14-15H2,2-3H3,(H2,23,24,25)
InChIKeyGCOVQWHXJFYDSX-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.10
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111266004
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111607753
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982132
4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873413
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111833274
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111665101
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202141
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111265103
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200277

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (CID 111266959) is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is C#CCOc1cc(C/N=C(\NCC)NCc2ccccc2F)ccc1OC.
What is the InChIKey of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The InChIKey is GCOVQWHXJFYDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-4-12-27-20-13-16(10-11-19(20)26-3)14-24-21(23-5-2)25-15-17-8-6-7-9-18(17)22/h1,6-11,13H,5,12,14-15H2,2-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine has a molecular weight of 369.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111266959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).