1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

C25H43IN4O2 — CID 109465223

IUPAC1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC(C1CCOC1)N1CCOCC1.I
InChIInChI=1S/C25H42N4O2.HI/c1-5-20-7-9-22(10-8-20)25(3,4)19-28-24(26-6-2)27-17-23(21-11-14-31-18-21)29-12-15-30-16-13-29;/h7-10,21,23H,5-6,11-19H2,1-4H3,(H2,26,27,28);1H
InChIKeyIMMCFNDFZLVQLR-UHFFFAOYSA-N
MW558.55 g/mol
LogP3.44
Rot. Bonds9

About 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 109465223) has the molecular formula C25H43IN4O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
PubChem CID109465223
Molecular FormulaC25H43IN4O2
Molecular Weight558.55 g/mol
Exact Mass558.24
IUPAC Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC(C1CCOC1)N1CCOCC1.I
InChIInChI=1S/C25H42N4O2.HI/c1-5-20-7-9-22(10-8-20)25(3,4)19-28-24(26-6-2)27-17-23(21-11-14-31-18-21)29-12-15-30-16-13-29;/h7-10,21,23H,5-6,11-19H2,1-4H3,(H2,26,27,28);1H
InChIKeyIMMCFNDFZLVQLR-UHFFFAOYSA-N
XLogP3.44
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
CID 111581718
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
CID 109475253
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703504
1-(4-ethylphenyl)-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55603057
2-methyl-1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326635
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188054
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187538
2-methyl-1-(2-methylcyclopropyl)-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111937506
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109464809
5-ethyl-N-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]thiophene-2-carboxamide
CID 94021730
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 109416878

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (CID 109465223) is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC(C1CCOC1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is IMMCFNDFZLVQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2.HI/c1-5-20-7-9-22(10-8-20)25(3,4)19-28-24(26-6-2)27-17-23(21-11-14-31-18-21)29-12-15-30-16-13-29;/h7-10,21,23H,5-6,11-19H2,1-4H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109465223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).