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

C22H36FN5O — CID 111311980

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCN1CCCC(C)C1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H36FN5O/c1-18-4-3-10-27(17-18)11-9-25-22(24-2)26-16-21(28-12-14-29-15-13-28)19-5-7-20(23)8-6-19/h5-8,18,21H,3-4,9-17H2,1-2H3,(H2,24,25,26)
InChIKeyOXLAYJZNBVMVIB-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.10
Rot. Bonds7

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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (PubChem CID 111311980) has the molecular formula C22H36FN5O and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
PubChem CID111311980
Molecular FormulaC22H36FN5O
Molecular Weight405.56 g/mol
Exact Mass405.29
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCN1CCCC(C)C1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H36FN5O/c1-18-4-3-10-27(17-18)11-9-25-22(24-2)26-16-21(28-12-14-29-15-13-28)19-5-7-20(23)8-6-19/h5-8,18,21H,3-4,9-17H2,1-2H3,(H2,24,25,26)
InChIKeyOXLAYJZNBVMVIB-UHFFFAOYSA-N
XLogP2.10
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.10
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-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765333
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111311608
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111311647
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-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-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111087097
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (CID 111311980) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine is C/N=C(\NCCN1CCCC(C)C1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is OXLAYJZNBVMVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O/c1-18-4-3-10-27(17-18)11-9-25-22(24-2)26-16-21(28-12-14-29-15-13-28)19-5-7-20(23)8-6-19/h5-8,18,21H,3-4,9-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine has a molecular weight of 405.56 g/mol, XLogP of 2.10, 7 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-[2-(3-methylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111311980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).