1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine

C23H31FN4O2 — CID 111340917

IUPAC1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCc1ccccc1OC
InChIInChI=1S/C23H31FN4O2/c1-3-25-23(26-11-10-19-6-4-5-7-22(19)29-2)27-17-18-8-9-21(20(24)16-18)28-12-14-30-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H2,25,26,27)
InChIKeyRHTQITDUXQAONX-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.97
Rot. Bonds8

About 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine

1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 111340917) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID111340917
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCc1ccccc1OC
InChIInChI=1S/C23H31FN4O2/c1-3-25-23(26-11-10-19-6-4-5-7-22(19)29-2)27-17-18-8-9-21(20(24)16-18)28-12-14-30-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H2,25,26,27)
InChIKeyRHTQITDUXQAONX-UHFFFAOYSA-N
XLogP2.97
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340640
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266686
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351390
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111338931
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979022
1-(3-ethoxypropyl)-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111224700
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111229441
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111201241
N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927881
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111176268
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111216368

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (CID 111340917) is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is RHTQITDUXQAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-3-25-23(26-11-10-19-6-4-5-7-22(19)29-2)27-17-18-8-9-21(20(24)16-18)28-12-14-30-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 414.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111340917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).