1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

C22H27IN4O — CID 109410966

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(CO)c1ccccc1.I
InChIInChI=1S/C22H26N4O.HI/c1-2-23-22(26-15-19(16-27)17-8-4-3-5-9-17)25-14-18-12-13-24-21-11-7-6-10-20(18)21;/h3-13,19,27H,2,14-16H2,1H3,(H2,23,25,26);1H
InChIKeyWAKZIYCVOPENOI-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.68
Rot. Bonds7

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (PubChem CID 109410966) has the molecular formula C22H27IN4O and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
PubChem CID109410966
Molecular FormulaC22H27IN4O
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(CO)c1ccccc1.I
InChIInChI=1S/C22H26N4O.HI/c1-2-23-22(26-15-19(16-27)17-8-4-3-5-9-17)25-14-18-12-13-24-21-11-7-6-10-20(18)21;/h3-13,19,27H,2,14-16H2,1H3,(H2,23,25,26);1H
InChIKeyWAKZIYCVOPENOI-UHFFFAOYSA-N
XLogP3.68
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.68
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

1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111997420
1-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409789
1-ethyl-3-pentyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968322
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111997539
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 109410599
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109494468
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408044
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111968939
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109409926
1-ethyl-3-(2-pyridin-2-ylethyl)-2-(quinolin-4-ylmethyl)guanidine
CID 111968487
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (CID 109410966) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc2ccccc12)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is WAKZIYCVOPENOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.HI/c1-2-23-22(26-15-19(16-27)17-8-4-3-5-9-17)25-14-18-12-13-24-21-11-7-6-10-20(18)21;/h3-13,19,27H,2,14-16H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109410966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).