methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate

C19H19N3O2 — CID 45499071

IUPACmethyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(N(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C19H19N3O2/c1-22(2)14-10-8-13(9-11-14)20-17-12-18(19(23)24-3)21-16-7-5-4-6-15(16)17/h4-12H,1-3H3,(H,20,21)
InChIKeyWREMKEGVKODVIK-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate

methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate (PubChem CID 45499071) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate
PubChem CID45499071
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Namemethyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(N(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C19H19N3O2/c1-22(2)14-10-8-13(9-11-14)20-17-12-18(19(23)24-3)21-16-7-5-4-6-15(16)17/h4-12H,1-3H3,(H,20,21)
InChIKeyWREMKEGVKODVIK-UHFFFAOYSA-N
XLogP3.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.83
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 methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate?
The IUPAC name of methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate (CID 45499071) is methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate?
The canonical SMILES for methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate is COC(=O)c1cc(Nc2ccc(N(C)C)cc2)c2ccccc2n1.
What is the InChIKey of methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate?
The InChIKey is WREMKEGVKODVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-22(2)14-10-8-13(9-11-14)20-17-12-18(19(23)24-3)21-16-7-5-4-6-15(16)17/h4-12H,1-3H3,(H,20,21).
What are the key properties of methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate?
methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)anilino]quinoline-2-carboxylate is sourced from PubChem (CID 45499071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).