1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide

C20H37IN4O2 — CID 111574746

IUPAC1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCCN(C)C.I
InChIInChI=1S/C20H36N4O2.HI/c1-6-21-20(23-14-9-15-24(3)4)22-13-8-10-17-11-12-18(25-5)19(16-17)26-7-2;/h11-12,16H,6-10,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyNNKCQSBONCMWGW-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.15
Rot. Bonds12

About 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide

1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111574746) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111574746
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCCN(C)C.I
InChIInChI=1S/C20H36N4O2.HI/c1-6-21-20(23-14-9-15-24(3)4)22-13-8-10-17-11-12-18(25-5)19(16-17)26-7-2;/h11-12,16H,6-10,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyNNKCQSBONCMWGW-UHFFFAOYSA-N
XLogP3.15
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
2-[2-(dimethylamino)-2-methylpropyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574738
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111574964
2-[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111574735
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine
CID 111574965
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652563
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827808
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111575109
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111574410
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111245948

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (CID 111574746) is 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCCN(C)C.I.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is NNKCQSBONCMWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-6-21-20(23-14-9-15-24(3)4)22-13-8-10-17-11-12-18(25-5)19(16-17)26-7-2;/h11-12,16H,6-10,13-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111574746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).