2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C21H36ClIN4O2 — CID 111944194

IUPAC2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCCCOCC.I
InChIInChI=1S/C21H35ClN4O2.HI/c1-3-23-21(24-10-5-6-13-27-4-2)25-17-20(26-11-14-28-15-12-26)18-8-7-9-19(22)16-18;/h7-9,16,20H,3-6,10-15,17H2,1-2H3,(H2,23,24,25);1H
InChIKeyFLQSSRPLLXILBR-UHFFFAOYSA-N
MW538.90 g/mol
LogP3.70
Rot. Bonds11

About 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111944194) has the molecular formula C21H36ClIN4O2 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID111944194
Molecular FormulaC21H36ClIN4O2
Molecular Weight538.90 g/mol
Exact Mass538.16
IUPAC Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCCCOCC.I
InChIInChI=1S/C21H35ClN4O2.HI/c1-3-23-21(24-10-5-6-13-27-4-2)25-17-20(26-11-14-28-15-12-26)18-8-7-9-19(22)16-18;/h7-9,16,20H,3-6,10-15,17H2,1-2H3,(H2,23,24,25);1H
InChIKeyFLQSSRPLLXILBR-UHFFFAOYSA-N
XLogP3.70
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.90
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111224339
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111224130
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629465
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222889
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111895744
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224683
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849199
1-(4-ethoxybutyl)-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325893
1-(4-ethoxybutyl)-3-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111946142
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111693226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 111944194) is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCCCOCC.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is FLQSSRPLLXILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN4O2.HI/c1-3-23-21(24-10-5-6-13-27-4-2)25-17-20(26-11-14-28-15-12-26)18-8-7-9-19(22)16-18;/h7-9,16,20H,3-6,10-15,17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 538.90 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111944194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).