N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide

C25H22ClN3O2 — CID 15990845

IUPACN-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide
SMILESCCOc1ccc(Nc2cc(C(=O)NCc3ccccc3Cl)c3ccccc3n2)cc1
InChIInChI=1S/C25H22ClN3O2/c1-2-31-19-13-11-18(12-14-19)28-24-15-21(20-8-4-6-10-23(20)29-24)25(30)27-16-17-7-3-5-9-22(17)26/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyRJDSTWOJTBXWSH-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.96
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide

N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide (PubChem CID 15990845) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide
PubChem CID15990845
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide
SMILESCCOc1ccc(Nc2cc(C(=O)NCc3ccccc3Cl)c3ccccc3n2)cc1
InChIInChI=1S/C25H22ClN3O2/c1-2-31-19-13-11-18(12-14-19)28-24-15-21(20-8-4-6-10-23(20)29-24)25(30)27-16-17-7-3-5-9-22(17)26/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyRJDSTWOJTBXWSH-UHFFFAOYSA-N
XLogP5.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide (CID 15990845) is N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide is CCOc1ccc(Nc2cc(C(=O)NCc3ccccc3Cl)c3ccccc3n2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide?
The InChIKey is RJDSTWOJTBXWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-2-31-19-13-11-18(12-14-19)28-24-15-21(20-8-4-6-10-23(20)29-24)25(30)27-16-17-7-3-5-9-22(17)26/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide?
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).