ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate

C20H26BrN3O3 — CID 21283409

IUPACethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate
SMILESCCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Br)cc12
InChIInChI=1S/C20H26BrN3O3/c1-4-9-24(10-5-2)18(25)13-23-19-15-11-14(21)7-8-17(15)22-12-16(19)20(26)27-6-3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,22,23)
InChIKeyZOZCJCRZGNLMNY-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.23
Rot. Bonds9

About ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate

ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate (PubChem CID 21283409) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate
PubChem CID21283409
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Nameethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate
SMILESCCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Br)cc12
InChIInChI=1S/C20H26BrN3O3/c1-4-9-24(10-5-2)18(25)13-23-19-15-11-14(21)7-8-17(15)22-12-16(19)20(26)27-6-3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,22,23)
InChIKeyZOZCJCRZGNLMNY-UHFFFAOYSA-N
XLogP4.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate (CID 21283409) is ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate is CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Br)cc12.
What is the InChIKey of ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate?
The InChIKey is ZOZCJCRZGNLMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-4-9-24(10-5-2)18(25)13-23-19-15-11-14(21)7-8-17(15)22-12-16(19)20(26)27-6-3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,22,23).
What are the key properties of ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate?
ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate has a molecular weight of 436.35 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[[2-(dipropylamino)-2-oxoethyl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 21283409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).