[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C26H28N2O4 — CID 32763806

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)c1C
InChIInChI=1S/C26H28N2O4/c1-4-22-17(2)25(21-9-5-6-10-23(21)28-22)26(31)32-16-24(30)20-13-11-19(12-14-20)8-7-15-27-18(3)29/h5-6,9-14H,4,7-8,15-16H2,1-3H3,(H,27,29)
InChIKeyDVJRKXNLTDAIEP-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.21
Rot. Bonds9

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 32763806) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID32763806
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)c1C
InChIInChI=1S/C26H28N2O4/c1-4-22-17(2)25(21-9-5-6-10-23(21)28-22)26(31)32-16-24(30)20-13-11-19(12-14-20)8-7-15-27-18(3)29/h5-6,9-14H,4,7-8,15-16H2,1-3H3,(H,27,29)
InChIKeyDVJRKXNLTDAIEP-UHFFFAOYSA-N
XLogP4.21
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7488852
[2-(butylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 26830937
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592643
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592750
[2-(4-butylphenyl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839940
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501896

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 32763806) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)c1C.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is DVJRKXNLTDAIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-22-17(2)25(21-9-5-6-10-23(21)28-22)26(31)32-16-24(30)20-13-11-19(12-14-20)8-7-15-27-18(3)29/h5-6,9-14H,4,7-8,15-16H2,1-3H3,(H,27,29).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 32763806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).