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

C20H20ClN3O2 — CID 1190939

IUPACethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H20ClN3O2/c1-4-26-20(25)17-12-22-18-10-5-13(21)11-16(18)19(17)23-14-6-8-15(9-7-14)24(2)3/h5-12H,4H2,1-3H3,(H,22,23)
InChIKeyMYXXMMCDGYPHRN-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.87
Rot. Bonds5

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

ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate (PubChem CID 1190939) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate
PubChem CID1190939
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Nameethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N(C)C)cc1
InChIInChI=1S/C20H20ClN3O2/c1-4-26-20(25)17-12-22-18-10-5-13(21)11-16(18)19(17)23-14-6-8-15(9-7-14)24(2)3/h5-12H,4H2,1-3H3,(H,22,23)
InChIKeyMYXXMMCDGYPHRN-UHFFFAOYSA-N
XLogP4.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate (CID 1190939) is ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate?
The InChIKey is MYXXMMCDGYPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-4-26-20(25)17-12-22-18-10-5-13(21)11-16(18)19(17)23-14-6-8-15(9-7-14)24(2)3/h5-12H,4H2,1-3H3,(H,22,23).
What are the key properties of ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 1190939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).