1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine

C23H32N4O — CID 110955004

IUPAC1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(CN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C23H32N4O/c1-18-15-27(16-19(2)28-18)17-22-11-9-21(10-12-22)14-26-23(24-3)25-13-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyNXWLHCCXKSTXBW-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.16
Rot. Bonds6

About 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine

1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine (PubChem CID 110955004) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
PubChem CID110955004
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(CN2CC(C)OC(C)C2)cc1
InChIInChI=1S/C23H32N4O/c1-18-15-27(16-19(2)28-18)17-22-11-9-21(10-12-22)14-26-23(24-3)25-13-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3,(H2,24,25,26)
InChIKeyNXWLHCCXKSTXBW-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881223
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231794
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954839
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169177
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136574
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582
tert-butyl N-[2-[[N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884650
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 55639634
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401386
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318045
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265313

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine (CID 110955004) is 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1ccc(CN2CC(C)OC(C)C2)cc1.
What is the InChIKey of 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is NXWLHCCXKSTXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-18-15-27(16-19(2)28-18)17-22-11-9-21(10-12-22)14-26-23(24-3)25-13-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine?
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 380.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110955004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).