1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine

C22H31N5OS — CID 111298819

IUPAC1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C22H31N5OS/c1-17-15-27(11-12-28-17)21-10-7-19(13-24-21)14-25-22(23-2)26(3)16-18-5-8-20(29-4)9-6-18/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,23,25)
InChIKeyPJPZONBBUHJXMZ-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.24
Rot. Bonds6

About 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine

1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111298819) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111298819
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C22H31N5OS/c1-17-15-27(11-12-28-17)21-10-7-19(13-24-21)14-25-22(23-2)26(3)16-18-5-8-20(29-4)9-6-18/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,23,25)
InChIKeyPJPZONBBUHJXMZ-UHFFFAOYSA-N
XLogP3.24
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine with MolForge

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Related Compounds

3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289351
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873687
N',4-dimethyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperidine-1-carboximidamide
CID 111209772
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
3-benzyl-1,1-dimethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111049353
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111846633
1-butyl-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111149881
N',2,2,3,3-pentamethyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]azetidine-1-carboximidamide
CID 109453414
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892937
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349615

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111298819) is 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(N2CCOC(C)C2)nc1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is PJPZONBBUHJXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-17-15-27(11-12-28-17)21-10-7-19(13-24-21)14-25-22(23-2)26(3)16-18-5-8-20(29-4)9-6-18/h5-10,13,17H,11-12,14-16H2,1-4H3,(H,23,25).
What are the key properties of 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 413.59 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111298819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).