ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate

C21H21ClN2O2 — CID 135272180

IUPACethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(C)cc2c1NCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-4-26-21(25)18-12-24-19-14(3)9-13(2)10-17(19)20(18)23-11-15-5-7-16(22)8-6-15/h5-10,12H,4,11H2,1-3H3,(H,23,24)
InChIKeyJTPHLZGKSWNPOM-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.29
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate

ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate (PubChem CID 135272180) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate
PubChem CID135272180
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Nameethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(C)cc2c1NCc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-4-26-21(25)18-12-24-19-14(3)9-13(2)10-17(19)20(18)23-11-15-5-7-16(22)8-6-15/h5-10,12H,4,11H2,1-3H3,(H,23,24)
InChIKeyJTPHLZGKSWNPOM-UHFFFAOYSA-N
XLogP5.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate (CID 135272180) is ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate?
The InChIKey is JTPHLZGKSWNPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-4-26-21(25)18-12-24-19-14(3)9-13(2)10-17(19)20(18)23-11-15-5-7-16(22)8-6-15/h5-10,12H,4,11H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate?
ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 135272180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).