1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine

C26H36N4O2 — CID 111948309

IUPAC1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C26H36N4O2/c1-19-16-30(17-20(2)32-19)24(31)22-13-11-21(12-14-22)15-28-25(27-5)29-18-26(3,4)23-9-7-6-8-10-23/h6-14,19-20H,15-18H2,1-5H3,(H2,27,28,29)
InChIKeyJLKSCILSUSLWGW-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.58
Rot. Bonds6

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (PubChem CID 111948309) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
PubChem CID111948309
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C26H36N4O2/c1-19-16-30(17-20(2)32-19)24(31)22-13-11-21(12-14-22)15-28-25(27-5)29-18-26(3,4)23-9-7-6-8-10-23/h6-14,19-20H,15-18H2,1-5H3,(H2,27,28,29)
InChIKeyJLKSCILSUSLWGW-UHFFFAOYSA-N
XLogP3.58
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.58
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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111948102
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199272
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
1-[(2-chlorophenyl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174037
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853038
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247798
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957318
1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110990252

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (CID 111948309) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is C/N=C(/NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)NCC(C)(C)c1ccccc1.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The InChIKey is JLKSCILSUSLWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-19-16-30(17-20(2)32-19)24(31)22-13-11-21(12-14-22)15-28-25(27-5)29-18-26(3,4)23-9-7-6-8-10-23/h6-14,19-20H,15-18H2,1-5H3,(H2,27,28,29).
What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine has a molecular weight of 436.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is sourced from PubChem (CID 111948309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).