1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C22H30ClIN4O2 — CID 111680695

IUPAC1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-17(29-21-9-5-19(23)6-10-21)15-25-22(24-2)26-16-18-3-7-20(8-4-18)27-11-13-28-14-12-27;/h3-10,17H,11-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyKLASMXXONBLGIR-UHFFFAOYSA-N
MW544.87 g/mol
LogP3.93
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111680695) has the molecular formula C22H30ClIN4O2 and a molecular weight of 544.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111680695
Molecular FormulaC22H30ClIN4O2
Molecular Weight544.87 g/mol
Exact Mass544.11
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C22H29ClN4O2.HI/c1-17(29-21-9-5-19(23)6-10-21)15-25-22(24-2)26-16-18-3-7-20(8-4-18)27-11-13-28-14-12-27;/h3-10,17H,11-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyKLASMXXONBLGIR-UHFFFAOYSA-N
XLogP3.93
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.87
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111680417
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111680683
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111683279
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111686960
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111680477
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 75468254
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111680452
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110944242
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111678555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111680695) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCOCC2)cc1)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KLASMXXONBLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2.HI/c1-17(29-21-9-5-19(23)6-10-21)15-25-22(24-2)26-16-18-3-7-20(8-4-18)27-11-13-28-14-12-27;/h3-10,17H,11-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 544.87 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111680695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).