ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate

C21H20N2O4 — CID 1187551

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O4/c1-3-25-21(24)16-12-22-19-13(2)5-4-6-15(19)20(16)23-14-7-8-17-18(11-14)27-10-9-26-17/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,23)
InChIKeySBCAKFPEEJLIEK-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.23
Rot. Bonds4

About ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate (PubChem CID 1187551) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate
PubChem CID1187551
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O4/c1-3-25-21(24)16-12-22-19-13(2)5-4-6-15(19)20(16)23-14-7-8-17-18(11-14)27-10-9-26-17/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,23)
InChIKeySBCAKFPEEJLIEK-UHFFFAOYSA-N
XLogP4.23
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methoxyquinoline-3-carboxylate
CID 1032904
ethyl 4-(3-hydroxyanilino)-6,8-dimethylquinoline-3-carboxylate;hydrochloride
CID 2790780
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
ethyl 6-chloro-8-methyl-4-(3-methylanilino)quinoline-3-carboxylate
CID 1186854
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
ethyl 4-anilino-8-(dimethylamino)quinoline-3-carboxylate;hydrochloride
CID 13038524
3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 2791594
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 8-chloro-4-(4-ethoxyanilino)quinoline-3-carboxylate
CID 1181319

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate (CID 1187551) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate?
The InChIKey is SBCAKFPEEJLIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-25-21(24)16-12-22-19-13(2)5-4-6-15(19)20(16)23-14-7-8-17-18(11-14)27-10-9-26-17/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate is sourced from PubChem (CID 1187551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).