1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C23H39IN4O3 — CID 111407716

IUPAC1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCCOCC1CCCO1.I
InChIInChI=1S/C23H38N4O3.HI/c1-2-24-23(25-11-7-14-29-19-21-10-6-15-30-21)26-18-22(20-8-4-3-5-9-20)27-12-16-28-17-13-27;/h3-5,8-9,21-22H,2,6-7,10-19H2,1H3,(H2,24,25,26);1H
InChIKeyGFVUWIDMHHDMCK-UHFFFAOYSA-N
MW546.49 g/mol
LogP2.82
Rot. Bonds11

About 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407716) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111407716
Molecular FormulaC23H39IN4O3
Molecular Weight546.49 g/mol
Exact Mass546.21
IUPAC Name1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCCOCC1CCCO1.I
InChIInChI=1S/C23H38N4O3.HI/c1-2-24-23(25-11-7-14-29-19-21-10-6-15-30-21)26-18-22(20-8-4-3-5-9-20)27-12-16-28-17-13-27;/h3-5,8-9,21-22H,2,6-7,10-19H2,1H3,(H2,24,25,26);1H
InChIKeyGFVUWIDMHHDMCK-UHFFFAOYSA-N
XLogP2.82
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 52.82
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

1-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409104
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409694
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012737
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409904
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785455
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111375136
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111224130
1-(4-ethoxybutyl)-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325893
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111188142
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222889
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111659147
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407716) is 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is GFVUWIDMHHDMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-2-24-23(25-11-7-14-29-19-21-10-6-15-30-21)26-18-22(20-8-4-3-5-9-20)27-12-16-28-17-13-27;/h3-5,8-9,21-22H,2,6-7,10-19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).