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

C21H33IN4O — CID 111401038

IUPAC1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1cccc2cccnc12.I
InChIInChI=1S/C21H32N4O.HI/c1-4-22-21(24-13-7-15-26-16-17(2)3)25-14-11-19-9-5-8-18-10-6-12-23-20(18)19;/h5-6,8-10,12,17H,4,7,11,13-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyMUFSEVYIBHKFCT-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.01
Rot. Bonds10

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

1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 111401038) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID111401038
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1cccc2cccnc12.I
InChIInChI=1S/C21H32N4O.HI/c1-4-22-21(24-13-7-15-26-16-17(2)3)25-14-11-19-9-5-8-18-10-6-12-23-20(18)19;/h5-6,8-10,12,17H,4,7,11,13-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyMUFSEVYIBHKFCT-UHFFFAOYSA-N
XLogP4.01
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111339350
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111402202
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111401842
1-(3-ethoxypropyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111224230
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111402203
N-[2-(2-methylpropoxy)ethyl]-2-quinolin-8-ylethanamine
CID 106452343
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111840056
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-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111716507

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 111401038) is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCc1cccc2cccnc12.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is MUFSEVYIBHKFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-4-22-21(24-13-7-15-26-16-17(2)3)25-14-11-19-9-5-8-18-10-6-12-23-20(18)19;/h5-6,8-10,12,17H,4,7,11,13-16H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111401038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).