1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine

C21H27FN4O — CID 111876879

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCC(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H27FN4O/c1-23-21(24-15-17-6-5-9-19(22)14-17)25-16-20(18-7-3-2-4-8-18)26-10-12-27-13-11-26/h2-9,14,20H,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyHZEUZLDKKVSWOV-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.56
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine (PubChem CID 111876879) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
PubChem CID111876879
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESC/N=C(/NCc1cccc(F)c1)NCC(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H27FN4O/c1-23-21(24-15-17-6-5-9-19(22)14-17)25-16-20(18-7-3-2-4-8-18)26-10-12-27-13-11-26/h2-9,14,20H,10-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyHZEUZLDKKVSWOV-UHFFFAOYSA-N
XLogP2.56
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.56
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-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309671
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251244
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312449
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
CID 111129059
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine (CID 111876879) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine is C/N=C(/NCc1cccc(F)c1)NCC(c1ccccc1)N1CCOCC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The InChIKey is HZEUZLDKKVSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-23-21(24-15-17-6-5-9-19(22)14-17)25-16-20(18-7-3-2-4-8-18)26-10-12-27-13-11-26/h2-9,14,20H,10-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine has a molecular weight of 370.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine is sourced from PubChem (CID 111876879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).