3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine

C17H27FN4O — CID 111306566

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CN(C)CCO1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H27FN4O/c1-4-19-17(20-11-16-13-21(2)9-10-23-16)22(3)12-14-5-7-15(18)8-6-14/h5-8,16H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyDYEMJJRBLBEGGH-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.55
Rot. Bonds5

About 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine (PubChem CID 111306566) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
PubChem CID111306566
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CN(C)CCO1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C17H27FN4O/c1-4-19-17(20-11-16-13-21(2)9-10-23-16)22(3)12-14-5-7-15(18)8-6-14/h5-8,16H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyDYEMJJRBLBEGGH-UHFFFAOYSA-N
XLogP1.55
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111271306
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111307290
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111307426
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009779
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111272338
3-ethyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299471
1-[3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111307800
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306439
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111307415

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine (CID 111306566) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine is CCN/C(=N\CC1CN(C)CCO1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
The InChIKey is DYEMJJRBLBEGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-4-19-17(20-11-16-13-21(2)9-10-23-16)22(3)12-14-5-7-15(18)8-6-14/h5-8,16H,4,9-13H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine?
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine has a molecular weight of 322.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine is sourced from PubChem (CID 111306566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).