2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine

C25H33FN4O2 — CID 111395195

IUPAC2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C25H33FN4O2/c1-4-27-25(28-13-12-20-6-5-7-23(26)14-20)29-15-21-8-10-22(11-9-21)24(31)30-16-18(2)32-19(3)17-30/h5-11,14,18-19H,4,12-13,15-17H2,1-3H3,(H2,27,28,29)
InChIKeyMELJUBNPTJBXJY-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.37
Rot. Bonds7

About 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 111395195) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID111395195
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C25H33FN4O2/c1-4-27-25(28-13-12-20-6-5-7-23(26)14-20)29-15-21-8-10-22(11-9-21)24(31)30-16-18(2)32-19(3)17-30/h5-11,14,18-19H,4,12-13,15-17H2,1-3H3,(H2,27,28,29)
InChIKeyMELJUBNPTJBXJY-UHFFFAOYSA-N
XLogP3.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.37
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'}

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Related Compounds

1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395386
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183042
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876734
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255728
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712468
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215886
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine (CID 111395195) is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCCc1cccc(F)c1.
What is the InChIKey of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is MELJUBNPTJBXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-4-27-25(28-13-12-20-6-5-7-23(26)14-20)29-15-21-8-10-22(11-9-21)24(31)30-16-18(2)32-19(3)17-30/h5-11,14,18-19H,4,12-13,15-17H2,1-3H3,(H2,27,28,29).
What are the key properties of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine?
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 440.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111395195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).