[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C29H22N2O3 — CID 2335666

IUPAC[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NCc1ccccc1
InChIInChI=1S/C29H22N2O3/c32-28(30-18-20-9-2-1-3-10-20)19-34-29(33)25-17-27(31-26-16-7-6-14-24(25)26)23-15-8-12-21-11-4-5-13-22(21)23/h1-17H,18-19H2,(H,30,32)
InChIKeyOIBNUCZTCLIELB-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.53
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 2335666) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID2335666
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NCc1ccccc1
InChIInChI=1S/C29H22N2O3/c32-28(30-18-20-9-2-1-3-10-20)19-34-29(33)25-17-27(31-26-16-7-6-14-24(25)26)23-15-8-12-21-11-4-5-13-22(21)23/h1-17H,18-19H2,(H,30,32)
InChIKeyOIBNUCZTCLIELB-UHFFFAOYSA-N
XLogP5.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23993753
[2-oxo-2-(propan-2-ylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2569270
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23767440
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2370691
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 3873039
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23735681
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
2-(2-chlorophenoxy)ethyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4551994
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8663404
1-(2-naphthalen-1-ylquinolin-4-yl)ethanone
CID 140742402

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 2335666) is [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is OIBNUCZTCLIELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c32-28(30-18-20-9-2-1-3-10-20)19-34-29(33)25-17-27(31-26-16-7-6-14-24(25)26)23-15-8-12-21-11-4-5-13-22(21)23/h1-17H,18-19H2,(H,30,32).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 2335666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).