2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide

C20H32IN5O2 — CID 111574410

IUPAC2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCn1ccnc1.I
InChIInChI=1S/C20H31N5O2.HI/c1-4-22-20(24-12-14-25-13-11-21-16-25)23-10-6-7-17-8-9-18(26-3)19(15-17)27-5-2;/h8-9,11,13,15-16H,4-7,10,12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyOSEUEMJYOMLMOB-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.10
Rot. Bonds11

About 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111574410) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111574410
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCn1ccnc1.I
InChIInChI=1S/C20H31N5O2.HI/c1-4-22-20(24-12-14-25-13-11-21-16-25)23-10-6-7-17-8-9-18(26-3)19(15-17)27-5-2;/h8-9,11,13,15-16H,4-7,10,12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyOSEUEMJYOMLMOB-UHFFFAOYSA-N
XLogP3.10
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.10
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111215192
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111574407
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111023429
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975814
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111575109
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111773501
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide (CID 111574410) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCn1ccnc1.I.
What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is OSEUEMJYOMLMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-4-22-20(24-12-14-25-13-11-21-16-25)23-10-6-7-17-8-9-18(26-3)19(15-17)27-5-2;/h8-9,11,13,15-16H,4-7,10,12,14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide?
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111574410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).