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

C19H28FN5O — CID 111765481

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H28FN5O/c1-4-22-18(23-13-16-6-5-15(12-21)11-17(16)20)24-14-19(2,3)25-7-9-26-10-8-25/h5-6,11H,4,7-10,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMUZSPVFEKRJNBJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.86
Rot. Bonds6

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

2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111765481) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111765481
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H28FN5O/c1-4-22-18(23-13-16-6-5-15(12-21)11-17(16)20)24-14-19(2,3)25-7-9-26-10-8-25/h5-6,11H,4,7-10,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMUZSPVFEKRJNBJ-UHFFFAOYSA-N
XLogP1.86
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.86
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

2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111837961
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111315657
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314303
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111315710
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111315144
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313565
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111774846
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111765481) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(C#N)cc1F)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is MUZSPVFEKRJNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-4-22-18(23-13-16-6-5-15(12-21)11-17(16)20)24-14-19(2,3)25-7-9-26-10-8-25/h5-6,11H,4,7-10,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 361.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111765481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).