1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C20H24FIN4O — CID 111876608

IUPAC1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cccc(F)c1.I
InChIInChI=1S/C20H23FN4O.HI/c1-22-20(23-13-15-6-4-9-17(21)12-15)24-14-19(26)25-11-5-8-16-7-2-3-10-18(16)25;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,22,23,24);1H
InChIKeyMECXPPPORASWEY-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.09
Rot. Bonds4

About 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111876608) has the molecular formula C20H24FIN4O and a molecular weight of 482.34 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111876608
Molecular FormulaC20H24FIN4O
Molecular Weight482.34 g/mol
Exact Mass482.10
IUPAC Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cccc(F)c1.I
InChIInChI=1S/C20H23FN4O.HI/c1-22-20(23-13-15-6-4-9-17(21)12-15)24-14-19(26)25-11-5-8-16-7-2-3-10-18(16)25;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,22,23,24);1H
InChIKeyMECXPPPORASWEY-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267082
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845224
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243413
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899575
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183033
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376786
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412990
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111846397
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534353
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856429
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585838

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111876608) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MECXPPPORASWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O.HI/c1-22-20(23-13-15-6-4-9-17(21)12-15)24-14-19(26)25-11-5-8-16-7-2-3-10-18(16)25;/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 482.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111876608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).