1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide

C30H32N4O3 — CID 46832713

IUPAC1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2cn(CCCCCC(=O)Nc3ccccc3N)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C30H32N4O3/c1-20-15-16-25(21(2)18-20)33-30(37)23-19-34(27-13-8-5-10-22(27)29(23)36)17-9-3-4-14-28(35)32-26-12-7-6-11-24(26)31/h5-8,10-13,15-16,18-19H,3-4,9,14,17,31H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyGFJPGNJNGYTGFT-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.65
Rot. Bonds9

About 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide

1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide (PubChem CID 46832713) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide
PubChem CID46832713
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2cn(CCCCCC(=O)Nc3ccccc3N)c3ccccc3c2=O)c(C)c1
InChIInChI=1S/C30H32N4O3/c1-20-15-16-25(21(2)18-20)33-30(37)23-19-34(27-13-8-5-10-22(27)29(23)36)17-9-3-4-14-28(35)32-26-12-7-6-11-24(26)31/h5-8,10-13,15-16,18-19H,3-4,9,14,17,31H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyGFJPGNJNGYTGFT-UHFFFAOYSA-N
XLogP5.65
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-6-methoxy-4-oxoquinoline-3-carboxamide
CID 46833317
N-(2,4-dimethylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide
CID 46831614
N-(2-aminophenyl)-6-[3-(1,3-benzoxazol-2-yl)-4-oxoquinolin-1-yl]hexanamide
CID 46833915
N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46830422
N-(2-aminophenyl)-5-(3-methyl-2-oxo-1-pyridinyl)pentanamide
CID 82031878
1-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-N-pyridin-4-ylquinoline-3-carboxamide
CID 46830417
N-(2,4-dimethylphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850917
N-(2,4-dimethylphenyl)-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694516
2-amino-N-(2,4-dimethylphenyl)benzamide;hydrochloride
CID 170900117
1-[5-(hydroxyamino)-5-oxopentyl]-4-oxo-N-pyridin-4-ylquinoline-3-carboxamide
CID 131953863
2-[7-(2-aminoanilino)-7-oxoheptyl]-4-methylbenzamide
CID 156690682
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 4557497

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide (CID 46832713) is 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide is Cc1ccc(NC(=O)c2cn(CCCCCC(=O)Nc3ccccc3N)c3ccccc3c2=O)c(C)c1.
What is the InChIKey of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is GFJPGNJNGYTGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-20-15-16-25(21(2)18-20)33-30(37)23-19-34(27-13-8-5-10-22(27)29(23)36)17-9-3-4-14-28(35)32-26-12-7-6-11-24(26)31/h5-8,10-13,15-16,18-19H,3-4,9,14,17,31H2,1-2H3,(H,32,35)(H,33,37).
What are the key properties of 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide?
1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46832713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).