1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide

C22H41IN4O3 — CID 111245948

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CCOC)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C22H40N4O3.HI/c1-6-23-22(24-13-9-15-26(4)16-17-27-5)25-14-12-19-10-11-20(28-7-2)21(18-19)29-8-3;/h10-11,18H,6-9,12-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyHWDHPRAXTHWKMJ-UHFFFAOYSA-N
MW536.50 g/mol
LogP3.17
Rot. Bonds15

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111245948) has the molecular formula C22H41IN4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
PubChem CID111245948
Molecular FormulaC22H41IN4O3
Molecular Weight536.50 g/mol
Exact Mass536.22
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CCOC)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C22H40N4O3.HI/c1-6-23-22(24-13-9-15-26(4)16-17-27-5)25-14-12-19-10-11-20(28-7-2)21(18-19)29-8-3;/h10-11,18H,6-9,12-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyHWDHPRAXTHWKMJ-UHFFFAOYSA-N
XLogP3.17
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.17
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'}

Analyze 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589085
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652563
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111245884
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399
1-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005999
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-butyl-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111151522
3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651124
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide (CID 111245948) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)CCOC)NCCc1ccc(OCC)c(OCC)c1.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is HWDHPRAXTHWKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3.HI/c1-6-23-22(24-13-9-15-26(4)16-17-27-5)25-14-12-19-10-11-20(28-7-2)21(18-19)29-8-3;/h10-11,18H,6-9,12-17H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 536.50 g/mol, XLogP of 3.17, 15 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-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111245948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).