2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide

C26H22ClN3O3 — CID 16546559

IUPAC2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C26H22ClN3O3/c1-30(16-25(31)28-19-11-13-20(33-2)14-12-19)26(32)22-15-24(17-7-9-18(27)10-8-17)29-23-6-4-3-5-21(22)23/h3-15H,16H2,1-2H3,(H,28,31)
InChIKeyVBBTWJVQXJGNAL-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.27
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide

2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide (PubChem CID 16546559) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
PubChem CID16546559
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIInChI=1S/C26H22ClN3O3/c1-30(16-25(31)28-19-11-13-20(33-2)14-12-19)26(32)22-15-24(17-7-9-18(27)10-8-17)29-23-6-4-3-5-21(22)23/h3-15H,16H2,1-2H3,(H,28,31)
InChIKeyVBBTWJVQXJGNAL-UHFFFAOYSA-N
XLogP5.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide (CID 16546559) is 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
The InChIKey is VBBTWJVQXJGNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-30(16-25(31)28-19-11-13-20(33-2)14-12-19)26(32)22-15-24(17-7-9-18(27)10-8-17)29-23-6-4-3-5-21(22)23/h3-15H,16H2,1-2H3,(H,28,31).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide has a molecular weight of 459.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 16546559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).