1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

C23H31FN4O2 — CID 111311942

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESC/N=C(\NCC(OC)c1ccccc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H31FN4O2/c1-25-23(27-17-22(29-2)19-6-4-3-5-7-19)26-16-21(28-12-14-30-15-13-28)18-8-10-20(24)11-9-18/h3-11,21-22H,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyLNSAPUWCOIGSFB-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.75
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (PubChem CID 111311942) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
PubChem CID111311942
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
SMILESC/N=C(\NCC(OC)c1ccccc1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C23H31FN4O2/c1-25-23(27-17-22(29-2)19-6-4-3-5-7-19)26-16-21(28-12-14-30-15-13-28)18-8-10-20(24)11-9-18/h3-11,21-22H,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyLNSAPUWCOIGSFB-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111312593
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111312248
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312338
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311923
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312401
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine (CID 111311942) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is C/N=C(\NCC(OC)c1ccccc1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
The InChIKey is LNSAPUWCOIGSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-25-23(27-17-22(29-2)19-6-4-3-5-7-19)26-16-21(28-12-14-30-15-13-28)18-8-10-20(24)11-9-18/h3-11,21-22H,12-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine has a molecular weight of 414.53 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine is sourced from PubChem (CID 111311942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).