2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C21H30N4OS — CID 111047340

IUPAC2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCC1CN(Cc2ccc(C/N=C(\N)NCCc3cccs3)cc2)CC(C)O1
InChIInChI=1S/C21H30N4OS/c1-16-13-25(14-17(2)26-16)15-19-7-5-18(6-8-19)12-24-21(22)23-10-9-20-4-3-11-27-20/h3-8,11,16-17H,9-10,12-15H2,1-2H3,(H3,22,23,24)
InChIKeyZUQCYNOPFVSMEN-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.00
Rot. Bonds7

About 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111047340) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111047340
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCC1CN(Cc2ccc(C/N=C(\N)NCCc3cccs3)cc2)CC(C)O1
InChIInChI=1S/C21H30N4OS/c1-16-13-25(14-17(2)26-16)15-19-7-5-18(6-8-19)12-24-21(22)23-10-9-20-4-3-11-27-20/h3-8,11,16-17H,9-10,12-15H2,1-2H3,(H3,22,23,24)
InChIKeyZUQCYNOPFVSMEN-UHFFFAOYSA-N
XLogP3.00
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.00
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-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111047309
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258125
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893240
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054119
2-(2,6-dimethylmorpholin-4-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 51202772
1-cyclohexyl-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047313
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111047340) is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is CC1CN(Cc2ccc(C/N=C(\N)NCCc3cccs3)cc2)CC(C)O1.
What is the InChIKey of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is ZUQCYNOPFVSMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-16-13-25(14-17(2)26-16)15-19-7-5-18(6-8-19)12-24-21(22)23-10-9-20-4-3-11-27-20/h3-8,11,16-17H,9-10,12-15H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111047340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).