2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide

C21H28ClIN4O — CID 111098630

IUPAC2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCc1ccccc1
InChIInChI=1S/C21H27ClN4O.HI/c22-19-8-4-7-18(15-19)20(26-11-13-27-14-12-26)16-25-21(23)24-10-9-17-5-2-1-3-6-17;/h1-8,15,20H,9-14,16H2,(H3,23,24,25);1H
InChIKeyWLKNDHZIMLJXDN-UHFFFAOYSA-N
MW514.84 g/mol
LogP3.48
Rot. Bonds7

About 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111098630) has the molecular formula C21H28ClIN4O and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111098630
Molecular FormulaC21H28ClIN4O
Molecular Weight514.84 g/mol
Exact Mass514.10
IUPAC Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCc1ccccc1
InChIInChI=1S/C21H27ClN4O.HI/c22-19-8-4-7-18(15-19)20(26-11-13-27-14-12-26)16-25-21(23)24-10-9-17-5-2-1-3-6-17;/h1-8,15,20H,9-14,16H2,(H3,23,24,25);1H
InChIKeyWLKNDHZIMLJXDN-UHFFFAOYSA-N
XLogP3.48
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.84
LogP ≤ 53.48
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

1-[2-(4-methoxyphenyl)ethyl]-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110925402
N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098692
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926379
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111098614
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-hexylguanidine;hydroiodide
CID 111085600
1-[2-(3-chlorophenyl)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111031333
1-hexyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054817
2-(2-hydroxy-3-morpholin-4-ylpropyl)-1-(2-phenylethyl)guanidine;hydroiodide
CID 111032233
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111085609
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054825
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111098630) is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCc1ccccc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is WLKNDHZIMLJXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O.HI/c22-19-8-4-7-18(15-19)20(26-11-13-27-14-12-26)16-25-21(23)24-10-9-17-5-2-1-3-6-17;/h1-8,15,20H,9-14,16H2,(H3,23,24,25);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 514.84 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111098630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).