2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

C22H35IN4O — CID 111716507

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1cccc2cccnc12.I
InChIInChI=1S/C22H34N4O.HI/c1-4-22(5-2,13-16-27)17-26-21(23-6-3)25-15-12-19-10-7-9-18-11-8-14-24-20(18)19;/h7-11,14,27H,4-6,12-13,15-17H2,1-3H3,(H2,23,25,26);1H
InChIKeyBWBSCTCEBBIFPJ-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.14
Rot. Bonds10

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 111716507) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID111716507
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1cccc2cccnc12.I
InChIInChI=1S/C22H34N4O.HI/c1-4-22(5-2,13-16-27)17-26-21(23-6-3)25-15-12-19-10-7-9-18-11-8-14-24-20(18)19;/h7-11,14,27H,4-6,12-13,15-17H2,1-3H3,(H2,23,25,26);1H
InChIKeyBWBSCTCEBBIFPJ-UHFFFAOYSA-N
XLogP4.14
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
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

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111716535
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 111359484
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-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111339350
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-quinolin-8-ylethyl)guanidine
CID 109408458
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine
CID 109429295
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111715924
2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111715845
1-ethyl-2-(quinolin-8-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350257
1-(2-ethoxyethyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
CID 111896417

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 111716507) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCc1cccc2cccnc12.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is BWBSCTCEBBIFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-4-22(5-2,13-16-27)17-26-21(23-6-3)25-15-12-19-10-7-9-18-11-8-14-24-20(18)19;/h7-11,14,27H,4-6,12-13,15-17H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111716507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).