2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine

C24H34N4O2S — CID 111676968

IUPAC2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C24H34N4O2S/c1-20(31-23-9-4-3-5-10-23)18-26-24(25-2)27-19-21-7-6-8-22(17-21)30-16-13-28-11-14-29-15-12-28/h3-10,17,20H,11-16,18-19H2,1-2H3,(H2,25,26,27)
InChIKeyWUMHQGLXYVVMJO-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.24
Rot. Bonds10

About 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine

2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676968) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111676968
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C24H34N4O2S/c1-20(31-23-9-4-3-5-10-23)18-26-24(25-2)27-19-21-7-6-8-22(17-21)30-16-13-28-11-14-29-15-12-28/h3-10,17,20H,11-16,18-19H2,1-2H3,(H2,25,26,27)
InChIKeyWUMHQGLXYVVMJO-UHFFFAOYSA-N
XLogP3.24
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134226
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004963
1,2-dimethyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918710
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111227284
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703742
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416421
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111844759
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111603441
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111169329
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111844758
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111603440
tert-butyl N-[2-[[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885028

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111676968) is 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCc1cccc(OCCN2CCOCC2)c1)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is WUMHQGLXYVVMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-20(31-23-9-4-3-5-10-23)18-26-24(25-2)27-19-21-7-6-8-22(17-21)30-16-13-28-11-14-29-15-12-28/h3-10,17,20H,11-16,18-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine?
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 442.63 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).