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

C20H34ClIN4OS — CID 111629465

IUPAC2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCCCSC.I
InChIInChI=1S/C20H33ClN4OS.HI/c1-3-22-20(23-9-4-5-14-27-2)24-16-19(25-10-12-26-13-11-25)17-7-6-8-18(21)15-17;/h6-8,15,19H,3-5,9-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeySAWCWLICOVENDV-UHFFFAOYSA-N
MW540.94 g/mol
LogP4.03
Rot. Bonds10

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

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629465) has the molecular formula C20H34ClIN4OS and a molecular weight of 540.94 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629465
Molecular FormulaC20H34ClIN4OS
Molecular Weight540.94 g/mol
Exact Mass540.12
IUPAC Name2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCCCSC.I
InChIInChI=1S/C20H33ClN4OS.HI/c1-3-22-20(23-9-4-5-14-27-2)24-16-19(25-10-12-26-13-11-25)17-7-6-8-18(21)15-17;/h6-8,15,19H,3-5,9-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeySAWCWLICOVENDV-UHFFFAOYSA-N
XLogP4.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.94
LogP ≤ 54.03
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-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111944194
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111224339
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849199
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785446
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-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143681
1-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906406
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222889
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626761
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848869
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111188142

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629465) is 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccc(Cl)c1)N1CCOCC1)NCCCCSC.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is SAWCWLICOVENDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4OS.HI/c1-3-22-20(23-9-4-5-14-27-2)24-16-19(25-10-12-26-13-11-25)17-7-6-8-18(21)15-17;/h6-8,15,19H,3-5,9-14,16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 540.94 g/mol, XLogP of 4.03, 10 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-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).