[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C24H24ClN3O4 — CID 55999729

IUPAC[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C24H24ClN3O4/c1-3-12-28(14-22(29)27-19-7-5-4-6-16(19)2)23(30)15-32-24(31)18-8-10-20-17(13-18)9-11-21(25)26-20/h4-11,13H,3,12,14-15H2,1-2H3,(H,27,29)
InChIKeyCMIVRCQQGKATGI-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.23
Rot. Bonds8

About [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55999729) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55999729
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C24H24ClN3O4/c1-3-12-28(14-22(29)27-19-7-5-4-6-16(19)2)23(30)15-32-24(31)18-8-10-20-17(13-18)9-11-21(25)26-20/h4-11,13H,3,12,14-15H2,1-2H3,(H,27,29)
InChIKeyCMIVRCQQGKATGI-UHFFFAOYSA-N
XLogP4.23
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 42373991
[2-oxo-2-(2-phenylanilino)ethyl] 2-chloroquinoline-6-carboxylate
CID 55730349
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998914
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 30044360
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 38536880
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730259
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
[2-(4-ethylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730169
4-(4-chlorophenyl)-N-[2-(2-methylanilino)-2-oxoethyl]-4-oxo-N-propylbutanamide
CID 31974383
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate
CID 55998900
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796070
2-[(2-chloroquinolin-3-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 8810094

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55999729) is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is CMIVRCQQGKATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-3-12-28(14-22(29)27-19-7-5-4-6-16(19)2)23(30)15-32-24(31)18-8-10-20-17(13-18)9-11-21(25)26-20/h4-11,13H,3,12,14-15H2,1-2H3,(H,27,29).
What are the key properties of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55999729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).