1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C22H36N4O2 — CID 111003169

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(COC)c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H36N4O2/c1-23-21(24-16-19-7-6-8-20(15-19)17-27-2)25-18-22(9-4-3-5-10-22)26-11-13-28-14-12-26/h6-8,15H,3-5,9-14,16-18H2,1-2H3,(H2,23,24,25)
InChIKeyBEMFUZJIUYJTKB-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.53
Rot. Bonds7

About 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111003169) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111003169
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(COC)c1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H36N4O2/c1-23-21(24-16-19-7-6-8-20(15-19)17-27-2)25-18-22(9-4-3-5-10-22)26-11-13-28-14-12-26/h6-8,15H,3-5,9-14,16-18H2,1-2H3,(H2,23,24,25)
InChIKeyBEMFUZJIUYJTKB-UHFFFAOYSA-N
XLogP2.53
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.53
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-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111003827
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111003876
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111771475
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111004492
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003675
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003674
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004484
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111003487
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375175
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313629
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111003169) is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is C/N=C(\NCc1cccc(COC)c1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is BEMFUZJIUYJTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-23-21(24-16-19-7-6-8-20(15-19)17-27-2)25-18-22(9-4-3-5-10-22)26-11-13-28-14-12-26/h6-8,15H,3-5,9-14,16-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111003169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).