1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C20H27FN4OS — CID 111898847

IUPAC1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C20H27FN4OS/c1-15-6-7-18(27-15)13-23-20(22-2)24-14-19(25-8-10-26-11-9-25)16-4-3-5-17(21)12-16/h3-7,12,19H,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyQNWRBRFMXJGWDR-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111898847) has the molecular formula C20H27FN4OS and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111898847
Molecular FormulaC20H27FN4OS
Molecular Weight390.53 g/mol
Exact Mass390.19
IUPAC Name1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C20H27FN4OS/c1-15-6-7-18(27-15)13-23-20(22-2)24-14-19(25-8-10-26-11-9-25)16-4-3-5-17(21)12-16/h3-7,12,19H,8-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyQNWRBRFMXJGWDR-UHFFFAOYSA-N
XLogP2.93
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.93
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-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898307
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
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-pentylguanidine
CID 111129059
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251245
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251244
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111898847) is 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(C)s1)NCC(c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is QNWRBRFMXJGWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS/c1-15-6-7-18(27-15)13-23-20(22-2)24-14-19(25-8-10-26-11-9-25)16-4-3-5-17(21)12-16/h3-7,12,19H,8-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111898847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).