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

C23H31FN4O — CID 111265313

IUPAC1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NCc1ccccc1CN1CC(C)OC(C)C1
InChIInChI=1S/C23H31FN4O/c1-17-14-28(15-18(2)29-17)16-21-10-5-4-8-19(21)12-26-23(25-3)27-13-20-9-6-7-11-22(20)24/h4-11,17-18H,12-16H2,1-3H3,(H2,25,26,27)
InChIKeyKIFNOXNLHUPSHJ-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.30
Rot. Bonds6

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

1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111265313) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111265313
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NCc1ccccc1CN1CC(C)OC(C)C1
InChIInChI=1S/C23H31FN4O/c1-17-14-28(15-18(2)29-17)16-21-10-5-4-8-19(21)12-26-23(25-3)27-13-20-9-6-7-11-22(20)24/h4-11,17-18H,12-16H2,1-3H3,(H2,25,26,27)
InChIKeyKIFNOXNLHUPSHJ-UHFFFAOYSA-N
XLogP3.30
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.30
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-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231794
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977785
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940387
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344166
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522381
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111592723
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931306
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111261309
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 55745875

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111265313) is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1F)NCc1ccccc1CN1CC(C)OC(C)C1.
What is the InChIKey of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is KIFNOXNLHUPSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-17-14-28(15-18(2)29-17)16-21-10-5-4-8-19(21)12-26-23(25-3)27-13-20-9-6-7-11-22(20)24/h4-11,17-18H,12-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 398.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111265313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).