1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one

C25H30N2O2S — CID 54548203

IUPAC1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
SMILESCCCSCCCOc1cccc2c(Nc3ccccc3C)c(C(=O)CC)cnc12
InChIInChI=1S/C25H30N2O2S/c1-4-15-30-16-9-14-29-23-13-8-11-19-24(27-21-12-7-6-10-18(21)3)20(22(28)5-2)17-26-25(19)23/h6-8,10-13,17H,4-5,9,14-16H2,1-3H3,(H,26,27)
InChIKeyZIBDGOGZDNRXQL-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.79
Rot. Bonds11

About 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one

1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one (PubChem CID 54548203) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
PubChem CID54548203
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
SMILESCCCSCCCOc1cccc2c(Nc3ccccc3C)c(C(=O)CC)cnc12
InChIInChI=1S/C25H30N2O2S/c1-4-15-30-16-9-14-29-23-13-8-11-19-24(27-21-12-7-6-10-18(21)3)20(22(28)5-2)17-26-25(19)23/h6-8,10-13,17H,4-5,9,14-16H2,1-3H3,(H,26,27)
InChIKeyZIBDGOGZDNRXQL-UHFFFAOYSA-N
XLogP6.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
CID 10253105
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10090049
1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54074446
ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate
CID 13038499
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one (CID 54548203) is 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one is CCCSCCCOc1cccc2c(Nc3ccccc3C)c(C(=O)CC)cnc12.
What is the InChIKey of 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one?
The InChIKey is ZIBDGOGZDNRXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-4-15-30-16-9-14-29-23-13-8-11-19-24(27-21-12-7-6-10-18(21)3)20(22(28)5-2)17-26-25(19)23/h6-8,10-13,17H,4-5,9,14-16H2,1-3H3,(H,26,27).
What are the key properties of 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one?
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one has a molecular weight of 422.59 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one is sourced from PubChem (CID 54548203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).