1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine

C24H40FN5O — CID 111311608

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H40FN5O/c1-20-7-3-5-13-29(20)14-6-4-12-27-24(26-2)28-19-23(30-15-17-31-18-16-30)21-8-10-22(25)11-9-21/h8-11,20,23H,3-7,12-19H2,1-2H3,(H2,26,27,28)
InChIKeyUHHZUWNTIRUYNY-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.02
Rot. Bonds9

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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111311608) has the molecular formula C24H40FN5O and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111311608
Molecular FormulaC24H40FN5O
Molecular Weight433.62 g/mol
Exact Mass433.32
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H40FN5O/c1-20-7-3-5-13-29(20)14-6-4-12-27-24(26-2)28-19-23(30-15-17-31-18-16-30)21-8-10-22(25)11-9-21/h8-11,20,23H,3-7,12-19H2,1-2H3,(H2,26,27,28)
InChIKeyUHHZUWNTIRUYNY-UHFFFAOYSA-N
XLogP3.02
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111312159
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312164
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111311980
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311923
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111311647

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 111311608) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCCCC1C)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is UHHZUWNTIRUYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN5O/c1-20-7-3-5-13-29(20)14-6-4-12-27-24(26-2)28-19-23(30-15-17-31-18-16-30)21-8-10-22(25)11-9-21/h8-11,20,23H,3-7,12-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 433.62 g/mol, XLogP of 3.02, 9 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]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111311608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).