1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C19H33IN4OS — CID 111344166

IUPAC1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccccc1CN1CC(C)OC(C)C1.I
InChIInChI=1S/C19H32N4OS.HI/c1-15-12-23(13-16(2)24-15)14-18-8-6-5-7-17(18)11-22-19(20-3)21-9-10-25-4;/h5-8,15-16H,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyKMUDDTDPMDTHHJ-UHFFFAOYSA-N
MW492.47 g/mol
LogP2.94
Rot. Bonds7

About 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344166) has the molecular formula C19H33IN4OS and a molecular weight of 492.47 g/mol. Its IUPAC name is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344166
Molecular FormulaC19H33IN4OS
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Name1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1ccccc1CN1CC(C)OC(C)C1.I
InChIInChI=1S/C19H32N4OS.HI/c1-15-12-23(13-16(2)24-15)14-18-8-6-5-7-17(18)11-22-19(20-3)21-9-10-25-4;/h5-8,15-16H,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyKMUDDTDPMDTHHJ-UHFFFAOYSA-N
XLogP2.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-methylphenyl)methyl]guanidine
CID 111359340
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265313
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345652
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545
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]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278950
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344553
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344166) is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCc1ccccc1CN1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is KMUDDTDPMDTHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS.HI/c1-15-12-23(13-16(2)24-15)14-18-8-6-5-7-17(18)11-22-19(20-3)21-9-10-25-4;/h5-8,15-16H,9-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).