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

C21H29IN4O — CID 110893240

IUPAC2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide
SMILESCC1CN(Cc2ccc(C/N=C(\N)Nc3ccccc3)cc2)CC(C)O1.I
InChIInChI=1S/C21H28N4O.HI/c1-16-13-25(14-17(2)26-16)15-19-10-8-18(9-11-19)12-23-21(22)24-20-6-4-3-5-7-20;/h3-11,16-17H,12-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyHIOYEEPXLOIQIC-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.84
Rot. Bonds5

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

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110893240) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide
PubChem CID110893240
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide
SMILESCC1CN(Cc2ccc(C/N=C(\N)Nc3ccccc3)cc2)CC(C)O1.I
InChIInChI=1S/C21H28N4O.HI/c1-16-13-25(14-17(2)26-16)15-19-10-8-18(9-11-19)12-23-21(22)24-20-6-4-3-5-7-20;/h3-11,16-17H,12-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyHIOYEEPXLOIQIC-UHFFFAOYSA-N
XLogP3.84
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111071659
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111047309
1-cyclohexyl-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047313
1-(2,5-dimethoxyphenyl)-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047353
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047340
1-cyclopropyl-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029841
2-benzyl-1-phenylguanidine
CID 12910062
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053542
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111083730
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide (CID 110893240) is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide is CC1CN(Cc2ccc(C/N=C(\N)Nc3ccccc3)cc2)CC(C)O1.I.
What is the InChIKey of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is HIOYEEPXLOIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-16-13-25(14-17(2)26-16)15-19-10-8-18(9-11-19)12-23-21(22)24-20-6-4-3-5-7-20;/h3-11,16-17H,12-15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide?
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110893240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).