butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate

C30H30N2O3 — CID 17257826

IUPACbutyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C30H30N2O3/c1-5-6-15-35-30(34)23-11-13-24(14-12-23)31-29(33)26-18-27(22-9-7-19(2)8-10-22)32-28-21(4)16-20(3)17-25(26)28/h7-14,16-18H,5-6,15H2,1-4H3,(H,31,33)
InChIKeyXTNRMDSHKTVATK-UHFFFAOYSA-N
MW466.58 g/mol
LogP7.04
Rot. Bonds7

About butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate

butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate (PubChem CID 17257826) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
PubChem CID17257826
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Namebutyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C30H30N2O3/c1-5-6-15-35-30(34)23-11-13-24(14-12-23)31-29(33)26-18-27(22-9-7-19(2)8-10-22)32-28-21(4)16-20(3)17-25(26)28/h7-14,16-18H,5-6,15H2,1-4H3,(H,31,33)
InChIKeyXTNRMDSHKTVATK-UHFFFAOYSA-N
XLogP7.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

pentyl 4-[(6,8-dimethyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
CID 19647693
ethyl 4-[[2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl]amino]benzoate
CID 19647745
N-(3,5-dimethylphenyl)-6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 17260240
2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 25218882
butyl 4-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]benzoate
CID 16650811
2-(4-chlorophenyl)-6,8-dimethyl-N-(4-phenoxyphenyl)quinoline-4-carboxamide
CID 9497835
methyl 4-[(6,8-dimethyl-2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 177319819
N-(3-chloro-4-methylphenyl)-2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647615
N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647611
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate (CID 17257826) is butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cc(C)cc23)cc1.
What is the InChIKey of butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate?
The InChIKey is XTNRMDSHKTVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-5-6-15-35-30(34)23-11-13-24(14-12-23)31-29(33)26-18-27(22-9-7-19(2)8-10-22)32-28-21(4)16-20(3)17-25(26)28/h7-14,16-18H,5-6,15H2,1-4H3,(H,31,33).
What are the key properties of butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate?
butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate has a molecular weight of 466.58 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 17257826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).