1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide

C19H30IN5O2 — CID 111215192

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1ccnc1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H29N5O2.HI/c1-4-21-19(22-9-5-12-24-13-11-20-15-24)23-10-8-16-6-7-17(25-2)18(14-16)26-3;/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyINLJFLNSJVKXMK-UHFFFAOYSA-N
MW487.39 g/mol
LogP2.71
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111215192) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111215192
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1ccnc1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H29N5O2.HI/c1-4-21-19(22-9-5-12-24-13-11-20-15-24)23-10-8-16-6-7-17(25-2)18(14-16)26-3;/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyINLJFLNSJVKXMK-UHFFFAOYSA-N
XLogP2.71
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.71
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

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111574410
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111023429
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111197354
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]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588768
1-[3-(3,4-dimethoxyphenyl)propyl]imidazole
CID 69084097
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (CID 111215192) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCn1ccnc1)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is INLJFLNSJVKXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-4-21-19(22-9-5-12-24-13-11-20-15-24)23-10-8-16-6-7-17(25-2)18(14-16)26-3;/h6-7,11,13-15H,4-5,8-10,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111215192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).