(2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

C25H26ClN3O — CID 44562758

IUPAC(2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O/c1-3-22-17(2)24(27-19-9-5-4-6-10-19)21-11-7-8-12-23(21)29(22)25(30)28-20-15-13-18(26)14-16-20/h4-17,22,24,27H,3H2,1-2H3,(H,28,30)/t17-,22-,24+/m1/s1
InChIKeySFDHXVRQXPPNGO-BSDZUQITSA-N
MW419.96 g/mol
LogP6.96
Rot. Bonds4

About (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

(2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 44562758) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID44562758
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name(2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O/c1-3-22-17(2)24(27-19-9-5-4-6-10-19)21-11-7-8-12-23(21)29(22)25(30)28-20-15-13-18(26)14-16-20/h4-17,22,24,27H,3H2,1-2H3,(H,28,30)/t17-,22-,24+/m1/s1
InChIKeySFDHXVRQXPPNGO-BSDZUQITSA-N
XLogP6.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide 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 (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (CID 44562758) is (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is SFDHXVRQXPPNGO-BSDZUQITSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-3-22-17(2)24(27-19-9-5-4-6-10-19)21-11-7-8-12-23(21)29(22)25(30)28-20-15-13-18(26)14-16-20/h4-17,22,24,27H,3H2,1-2H3,(H,28,30)/t17-,22-,24+/m1/s1.
What are the key properties of (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
(2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-anilino-N-(4-chlorophenyl)-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 44562758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).