1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C22H38ClIN4O3 — CID 111407150

IUPAC1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(c1ccc(Cl)cc1)N1CCOC(C)(C)C1.I
InChIInChI=1S/C22H37ClN4O3.HI/c1-22(2)17-27(11-13-30-22)20(18-6-8-19(23)9-7-18)16-26-21(24-3)25-10-5-12-29-15-14-28-4;/h6-9,20H,5,10-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyDEYGMYYAMROLQD-UHFFFAOYSA-N
MW568.93 g/mol
LogP3.33
Rot. Bonds11

About 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111407150) has the molecular formula C22H38ClIN4O3 and a molecular weight of 568.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111407150
Molecular FormulaC22H38ClIN4O3
Molecular Weight568.93 g/mol
Exact Mass568.17
IUPAC Name1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(c1ccc(Cl)cc1)N1CCOC(C)(C)C1.I
InChIInChI=1S/C22H37ClN4O3.HI/c1-22(2)17-27(11-13-30-22)20(18-6-8-19(23)9-7-18)16-26-21(24-3)25-10-5-12-29-15-14-28-4;/h6-9,20H,5,10-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyDEYGMYYAMROLQD-UHFFFAOYSA-N
XLogP3.33
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.93
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119876547
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111406056
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326920
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405818
1-butyl-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111151950
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234364
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111309240
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111087097
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
2-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]guanidine;hydroiodide
CID 110936786
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111407150) is 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC(c1ccc(Cl)cc1)N1CCOC(C)(C)C1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is DEYGMYYAMROLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClN4O3.HI/c1-22(2)17-27(11-13-30-22)20(18-6-8-19(23)9-7-18)16-26-21(24-3)25-10-5-12-29-15-14-28-4;/h6-9,20H,5,10-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 568.93 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111407150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).