ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H28N2O3 — CID 2847555

IUPACethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-5-16-21(22(26)27-6-2)19(14-10-12-15(13-11-14)24(3)4)20-17(23-16)8-7-9-18(20)25/h10-13,19,23H,5-9H2,1-4H3
InChIKeyTWBJQPAPCOXILT-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.67
Rot. Bonds5

About ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847555) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2847555
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O3/c1-5-16-21(22(26)27-6-2)19(14-10-12-15(13-11-14)24(3)4)20-17(23-16)8-7-9-18(20)25/h10-13,19,23H,5-9H2,1-4H3
InChIKeyTWBJQPAPCOXILT-UHFFFAOYSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847555) is ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is TWBJQPAPCOXILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-5-16-21(22(26)27-6-2)19(14-10-12-15(13-11-14)24(3)4)20-17(23-16)8-7-9-18(20)25/h10-13,19,23H,5-9H2,1-4H3.
What are the key properties of ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylamino)phenyl]-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).