1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C22H39IN4O3 — CID 111021480

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-23-22(25-17-18(4)26-12-14-27-15-13-26)24-11-10-19-8-9-20(28-6-2)21(16-19)29-7-3;/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyWNHVSNLANDNBRH-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.92
Rot. Bonds11

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111021480) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111021480
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-23-22(25-17-18(4)26-12-14-27-15-13-26)24-11-10-19-8-9-20(28-6-2)21(16-19)29-7-3;/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyWNHVSNLANDNBRH-UHFFFAOYSA-N
XLogP2.92
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021774
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111246536
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111246298
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111213416
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022138
1-ethyl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111780371
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712624
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111574544
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021165
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111021480) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCc1ccc(OCC)c(OCC)c1.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is WNHVSNLANDNBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-5-23-22(25-17-18(4)26-12-14-27-15-13-26)24-11-10-19-8-9-20(28-6-2)21(16-19)29-7-3;/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111021480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).