1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide

C23H29IN4O — CID 111339350

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc2cccnc12)NCCc1ccccc1OC.I
InChIInChI=1S/C23H28N4O.HI/c1-3-24-23(26-16-13-18-8-4-5-12-21(18)28-2)27-17-14-20-10-6-9-19-11-7-15-25-22(19)20;/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyOPUSIDWLVNLYAP-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.20
Rot. Bonds8

About 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 111339350) has the molecular formula C23H29IN4O and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID111339350
Molecular FormulaC23H29IN4O
Molecular Weight504.42 g/mol
Exact Mass504.14
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc2cccnc12)NCCc1ccccc1OC.I
InChIInChI=1S/C23H28N4O.HI/c1-3-24-23(26-16-13-18-8-4-5-12-21(18)28-2)27-17-14-20-10-6-9-19-11-7-15-25-22(19)20;/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyOPUSIDWLVNLYAP-UHFFFAOYSA-N
XLogP4.20
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-quinolin-8-ylethyl)guanidine
CID 111213985
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111339049
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111401038
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111933937
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 111359484
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194211
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111214666
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111785270
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340973
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922921

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 111339350) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccc2cccnc12)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is OPUSIDWLVNLYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.HI/c1-3-24-23(26-16-13-18-8-4-5-12-21(18)28-2)27-17-14-20-10-6-9-19-11-7-15-25-22(19)20;/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111339350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).