2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

C22H29IN4O2 — CID 111083730

IUPAC2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1.I
InChIInChI=1S/C22H28N4O2.HI/c1-15-4-10-20(11-5-15)25-22(23)24-12-18-6-8-19(9-7-18)21(27)26-13-16(2)28-17(3)14-26;/h4-11,16-17H,12-14H2,1-3H3,(H3,23,24,25);1H
InChIKeyYGLIUOPVBPLSSX-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.79
Rot. Bonds4

About 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111083730) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111083730
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1.I
InChIInChI=1S/C22H28N4O2.HI/c1-15-4-10-20(11-5-15)25-22(23)24-12-18-6-8-19(9-7-18)21(27)26-13-16(2)28-17(3)14-26;/h4-11,16-17H,12-14H2,1-3H3,(H3,23,24,25);1H
InChIKeyYGLIUOPVBPLSSX-UHFFFAOYSA-N
XLogP3.79
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.79
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-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111083753
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine
CID 111083701
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1,1-diethylguanidine
CID 111083721
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111083743
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893240
1-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119744203
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119744220
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
N'-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210198
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111083730) is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)cc1.I.
What is the InChIKey of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is YGLIUOPVBPLSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-15-4-10-20(11-5-15)25-22(23)24-12-18-6-8-19(9-7-18)21(27)26-13-16(2)28-17(3)14-26;/h4-11,16-17H,12-14H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111083730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).