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

C23H33N5O — CID 111289351

IUPAC3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C23H33N5O/c1-17-6-8-20(9-7-17)16-27(5)23(24-4)26-13-21-10-11-22(25-12-21)28-14-18(2)29-19(3)15-28/h6-12,18-19H,13-16H2,1-5H3,(H,24,26)
InChIKeyYIADTKTZHZYYTJ-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.21
Rot. Bonds5

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

3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine (PubChem CID 111289351) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
PubChem CID111289351
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C23H33N5O/c1-17-6-8-20(9-7-17)16-27(5)23(24-4)26-13-21-10-11-22(25-12-21)28-14-18(2)29-19(3)15-28/h6-12,18-19H,13-16H2,1-5H3,(H,24,26)
InChIKeyYIADTKTZHZYYTJ-UHFFFAOYSA-N
XLogP3.21
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111289698
1,2-dimethyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298819
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277054
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119131545
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153167
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899161
1-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-methylmethanamine
CID 104959494
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-hexyl-2-methylguanidine
CID 111160695
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143891
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279282

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine (CID 111289351) is 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(N2CC(C)OC(C)C2)nc1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The InChIKey is YIADTKTZHZYYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-17-6-8-20(9-7-17)16-27(5)23(24-4)26-13-21-10-11-22(25-12-21)28-14-18(2)29-19(3)15-28/h6-12,18-19H,13-16H2,1-5H3,(H,24,26).
What are the key properties of 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111289351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).