N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide

C25H22ClN3O — CID 15990847

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide
SMILESCc1ccccc1Nc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C25H22ClN3O/c1-17-6-2-4-8-22(17)28-24-16-21(20-7-3-5-9-23(20)29-24)25(30)27-15-14-18-10-12-19(26)13-11-18/h2-13,16H,14-15H2,1H3,(H,27,30)(H,28,29)
InChIKeyIRPJXGFZNVHTMO-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.91
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide (PubChem CID 15990847) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide
PubChem CID15990847
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide
SMILESCc1ccccc1Nc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C25H22ClN3O/c1-17-6-2-4-8-22(17)28-24-16-21(20-7-3-5-9-23(20)29-24)25(30)27-15-14-18-10-12-19(26)13-11-18/h2-13,16H,14-15H2,1H3,(H,27,30)(H,28,29)
InChIKeyIRPJXGFZNVHTMO-UHFFFAOYSA-N
XLogP5.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide (CID 15990847) is N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide is Cc1ccccc1Nc1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide?
The InChIKey is IRPJXGFZNVHTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-17-6-2-4-8-22(17)28-24-16-21(20-7-3-5-9-23(20)29-24)25(30)27-15-14-18-10-12-19(26)13-11-18/h2-13,16H,14-15H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(2-methylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).