1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C21H36FN5O — CID 111314474

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H36FN5O/c1-6-23-20(25-16-21(2,3)27-11-13-28-14-12-27)24-15-19(26(4)5)17-7-9-18(22)10-8-17/h7-10,19H,6,11-16H2,1-5H3,(H2,23,24,25)
InChIKeyJAMXUHIAMWEPDO-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.09
Rot. Bonds8

About 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111314474) has the molecular formula C21H36FN5O and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111314474
Molecular FormulaC21H36FN5O
Molecular Weight393.55 g/mol
Exact Mass393.29
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C21H36FN5O/c1-6-23-20(25-16-21(2,3)27-11-13-28-14-12-27)24-15-19(26(4)5)17-7-9-18(22)10-8-17/h7-10,19H,6,11-16H2,1-5H3,(H2,23,24,25)
InChIKeyJAMXUHIAMWEPDO-UHFFFAOYSA-N
XLogP2.09
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.09
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-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313813
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111312707
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314931
1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314081
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658024
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658032
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658031
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929477
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111757270
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111665690
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111022101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111314474) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is JAMXUHIAMWEPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O/c1-6-23-20(25-16-21(2,3)27-11-13-28-14-12-27)24-15-19(26(4)5)17-7-9-18(22)10-8-17/h7-10,19H,6,11-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 393.55 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111314474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).