ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate

C16H20ClN3O2 — CID 725469

IUPACethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C
InChIInChI=1S/C16H20ClN3O2/c1-4-22-16(21)13-10-19-14-6-5-11(17)9-12(14)15(13)18-7-8-20(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyVMBOCMMBCXYKOC-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.04
Rot. Bonds6

About ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate

ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate (PubChem CID 725469) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate
PubChem CID725469
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nameethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C
InChIInChI=1S/C16H20ClN3O2/c1-4-22-16(21)13-10-19-14-6-5-11(17)9-12(14)15(13)18-7-8-20(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyVMBOCMMBCXYKOC-UHFFFAOYSA-N
XLogP3.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate (CID 725469) is ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C.
What is the InChIKey of ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate?
The InChIKey is VMBOCMMBCXYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-4-22-16(21)13-10-19-14-6-5-11(17)9-12(14)15(13)18-7-8-20(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate?
ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[2-(dimethylamino)ethylamino]quinoline-3-carboxylate is sourced from PubChem (CID 725469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).