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

C20H35IN4O2 — CID 111214512

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-20(22-11-7-15-24-13-5-6-14-24)23-12-10-17-8-9-18(25-2)19(16-17)26-3;/h8-9,16H,4-7,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyODMREWKZNWEMAJ-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.91
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111214512) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111214512
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-20(22-11-7-15-24-13-5-6-14-24)23-12-10-17-8-9-18(25-2)19(16-17)26-3;/h8-9,16H,4-7,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyODMREWKZNWEMAJ-UHFFFAOYSA-N
XLogP2.91
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.91
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971855
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809637
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111588475
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111590047
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972573
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111215044
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111215192

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111214512) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is ODMREWKZNWEMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-4-21-20(22-11-7-15-24-13-5-6-14-24)23-12-10-17-8-9-18(25-2)19(16-17)26-3;/h8-9,16H,4-7,10-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111214512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).