1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C25H35IN4O3 — CID 111171514

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(=O)N1CCOCC1)c1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C25H34N4O3.HI/c1-3-26-25(27-14-13-20-9-11-22(31-2)12-10-20)28-19-23(21-7-5-4-6-8-21)24(30)29-15-17-32-18-16-29;/h4-12,23H,3,13-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyISZBBXOOYVTPSD-UHFFFAOYSA-N
MW566.48 g/mol
LogP3.05
Rot. Bonds9

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111171514) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111171514
Molecular FormulaC25H35IN4O3
Molecular Weight566.48 g/mol
Exact Mass566.18
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(=O)N1CCOCC1)c1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C25H34N4O3.HI/c1-3-26-25(27-14-13-20-9-11-22(31-2)12-10-20)28-19-23(21-7-5-4-6-8-21)24(30)29-15-17-32-18-16-29;/h4-12,23H,3,13-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyISZBBXOOYVTPSD-UHFFFAOYSA-N
XLogP3.05
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 53.05
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-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111827993
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022138
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111169237
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284108
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964782
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111197411
1-ethyl-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019344
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111169985
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 102555662
N-ethyl-3-(methoxymethyl)-N'-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737528
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 111171514) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C(=O)N1CCOCC1)c1ccccc1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is ISZBBXOOYVTPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-3-26-25(27-14-13-20-9-11-22(31-2)12-10-20)28-19-23(21-7-5-4-6-8-21)24(30)29-15-17-32-18-16-29;/h4-12,23H,3,13-19H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111171514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).