1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

C21H24FIN4O — CID 111997420

IUPAC1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(O)c1ccccc1F.I
InChIInChI=1S/C21H23FN4O.HI/c1-2-23-21(26-14-20(27)17-8-3-5-9-18(17)22)25-13-15-11-12-24-19-10-6-4-7-16(15)19;/h3-12,20,27H,2,13-14H2,1H3,(H2,23,25,26);1H
InChIKeyBTVOTYPYFBVQHR-UHFFFAOYSA-N
MW494.35 g/mol
LogP3.78
Rot. Bonds6

About 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (PubChem CID 111997420) has the molecular formula C21H24FIN4O and a molecular weight of 494.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
PubChem CID111997420
Molecular FormulaC21H24FIN4O
Molecular Weight494.35 g/mol
Exact Mass494.10
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(O)c1ccccc1F.I
InChIInChI=1S/C21H23FN4O.HI/c1-2-23-21(26-14-20(27)17-8-3-5-9-18(17)22)25-13-15-11-12-24-19-10-6-4-7-16(15)19;/h3-12,20,27H,2,13-14H2,1H3,(H2,23,25,26);1H
InChIKeyBTVOTYPYFBVQHR-UHFFFAOYSA-N
XLogP3.78
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 53.78
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-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111997539
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109494468
1-ethyl-3-pentyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968322
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109410966
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420349
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257779
1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111968939
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999457
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111986459
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
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111266648

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (CID 111997420) is 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc2ccccc12)NCC(O)c1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is BTVOTYPYFBVQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O.HI/c1-2-23-21(26-14-20(27)17-8-3-5-9-18(17)22)25-13-15-11-12-24-19-10-6-4-7-16(15)19;/h3-12,20,27H,2,13-14H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 494.35 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111997420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).