1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C20H36IN3O4 — CID 111679403

IUPAC1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCCOCCOC.I
InChIInChI=1S/C20H35N3O4.HI/c1-5-21-20(22-11-6-7-12-26-14-13-24-3)23-16-17(2)27-19-10-8-9-18(15-19)25-4;/h8-10,15,17H,5-7,11-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyDAAVJLLZPKNWCN-UHFFFAOYSA-N
MW509.43 g/mol
LogP3.08
Rot. Bonds14

About 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111679403) has the molecular formula C20H36IN3O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111679403
Molecular FormulaC20H36IN3O4
Molecular Weight509.43 g/mol
Exact Mass509.18
IUPAC Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCCOCCOC.I
InChIInChI=1S/C20H35N3O4.HI/c1-5-21-20(22-11-6-7-12-26-14-13-24-3)23-16-17(2)27-19-10-8-9-18(15-19)25-4;/h8-10,15,17H,5-7,11-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyDAAVJLLZPKNWCN-UHFFFAOYSA-N
XLogP3.08
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 53.08
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-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenoxypropyl)guanidine
CID 111788822
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111678155
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 109491633
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679993
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111679711
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
CID 111679730

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111679403) is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is DAAVJLLZPKNWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4.HI/c1-5-21-20(22-11-6-7-12-26-14-13-24-3)23-16-17(2)27-19-10-8-9-18(15-19)25-4;/h8-10,15,17H,5-7,11-14,16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 509.43 g/mol, XLogP of 3.08, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111679403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).