2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine

C19H24N4O2S — CID 111897995

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCc1ccc(C)s1
InChIInChI=1S/C19H24N4O2S/c1-13-3-6-16(26-13)12-22-19(20-2)21-9-10-25-15-5-7-17-14(11-15)4-8-18(24)23-17/h3,5-7,11H,4,8-10,12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyJHNCNOAXROQQQU-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.69
Rot. Bonds6

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine (PubChem CID 111897995) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
PubChem CID111897995
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCc1ccc(C)s1
InChIInChI=1S/C19H24N4O2S/c1-13-3-6-16(26-13)12-22-19(20-2)21-9-10-25-15-5-7-17-14(11-15)4-8-18(24)23-17/h3,5-7,11H,4,8-10,12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyJHNCNOAXROQQQU-UHFFFAOYSA-N
XLogP2.69
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111182136
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111230362
2-methyl-1-(5-methylhexan-2-yl)-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111204252
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111280298
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899117
2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557595
2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326629
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111583761
6-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 43799666
2-butyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111057766
4-ethoxy-N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]piperidine-1-carboximidamide
CID 111958703
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine (CID 111897995) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine is C/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCc1ccc(C)s1.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine?
The InChIKey is JHNCNOAXROQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13-3-6-16(26-13)12-22-19(20-2)21-9-10-25-15-5-7-17-14(11-15)4-8-18(24)23-17/h3,5-7,11H,4,8-10,12H2,1-2H3,(H,23,24)(H2,20,21,22).
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine has a molecular weight of 372.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine is sourced from PubChem (CID 111897995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).