1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one

C31H35N3O2 — CID 10367949

IUPAC1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCN(C)Cc3ccccc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C31H35N3O2/c1-4-12-28(35)26-21-32-31-25(30(26)33-27-17-9-8-13-23(27)2)16-10-18-29(31)36-20-11-19-34(3)22-24-14-6-5-7-15-24/h5-10,13-18,21H,4,11-12,19-20,22H2,1-3H3,(H,32,33)
InChIKeyWLZLPWBTCBRFBI-UHFFFAOYSA-N
MW481.64 g/mol
LogP7.17
Rot. Bonds12

About 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one

1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10367949) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10367949
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCN(C)Cc3ccccc3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C31H35N3O2/c1-4-12-28(35)26-21-32-31-25(30(26)33-27-17-9-8-13-23(27)2)16-10-18-29(31)36-20-11-19-34(3)22-24-14-6-5-7-15-24/h5-10,13-18,21H,4,11-12,19-20,22H2,1-3H3,(H,32,33)
InChIKeyWLZLPWBTCBRFBI-UHFFFAOYSA-N
XLogP7.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one with MolForge

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Related Compounds

Benzoxiquine
CID 6855
1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71604304
1-(cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71711120
4-(2,4-Difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 16755780
3-Butyryl-4-(2-methylphenylamino)-8-methoxyquinoline
CID 3081087
1-[8-(2-Hydroxy-ethoxy)-4-o-tolylamino-quinolin-3-yl]-butan-1-one
CID 9887258
8-Methoxy-N-(2-methylphenyl)-4-quinolinamine
CID 125497
FUB-PB-22 compound
CID 91936864
Ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
CID 1272562
Ethyl 4-(furan-2-ylmethylamino)quinoline-3-carboxylate
CID 709114
Ethyl 1-[6-ethoxy-3-(4-methylbenzoyl)quinolin-4-yl]piperidine-3-carboxylate
CID 16010859
Quinolinium, 8-methoxy-1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, dibromide
CID 206462

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 10367949) is 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCCN(C)Cc3ccccc3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is WLZLPWBTCBRFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-4-12-28(35)26-21-32-31-25(30(26)33-27-17-9-8-13-23(27)2)16-10-18-29(31)36-20-11-19-34(3)22-24-14-6-5-7-15-24/h5-10,13-18,21H,4,11-12,19-20,22H2,1-3H3,(H,32,33).
What are the key properties of 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 481.64 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-[benzyl(methyl)amino]propoxy]-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10367949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).