1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H28ClIN4O2S — CID 111284492

IUPAC1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C20H27ClN4O2S.HI/c1-22-20(23-7-10-27-17-5-2-4-16(21)14-17)24-15-18(19-6-3-13-28-19)25-8-11-26-12-9-25;/h2-6,13-14,18H,7-12,15H2,1H3,(H2,22,23,24);1H
InChIKeyZBADSPYGGOXWPA-UHFFFAOYSA-N
MW550.89 g/mol
LogP3.64
Rot. Bonds8

About 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284492) has the molecular formula C20H28ClIN4O2S and a molecular weight of 550.89 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284492
Molecular FormulaC20H28ClIN4O2S
Molecular Weight550.89 g/mol
Exact Mass550.07
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C20H27ClN4O2S.HI/c1-22-20(23-7-10-27-17-5-2-4-16(21)14-17)24-15-18(19-6-3-13-28-19)25-8-11-26-12-9-25;/h2-6,13-14,18H,7-12,15H2,1H3,(H2,22,23,24);1H
InChIKeyZBADSPYGGOXWPA-UHFFFAOYSA-N
XLogP3.64
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.89
LogP ≤ 53.64
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

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111837621
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259464
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
1-[2-(3-fluorophenoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312089
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111283614
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179000
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111502277
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284148
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284492) is 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCOc1cccc(Cl)c1)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ZBADSPYGGOXWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S.HI/c1-22-20(23-7-10-27-17-5-2-4-16(21)14-17)24-15-18(19-6-3-13-28-19)25-8-11-26-12-9-25;/h2-6,13-14,18H,7-12,15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 550.89 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).