N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide

C25H22ClN3O — CID 20854553

IUPACN-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide
SMILESCc1cc(C)cc(Nc2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)c1
InChIInChI=1S/C25H22ClN3O/c1-16-11-17(2)13-20(12-16)28-24-14-22(21-5-3-4-6-23(21)29-24)25(30)27-15-18-7-9-19(26)10-8-18/h3-14H,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRXNVTANJLHIJPT-UHFFFAOYSA-N
MW415.92 g/mol
LogP6.18
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide

N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide (PubChem CID 20854553) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide
PubChem CID20854553
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide
SMILESCc1cc(C)cc(Nc2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)c1
InChIInChI=1S/C25H22ClN3O/c1-16-11-17(2)13-20(12-16)28-24-14-22(21-5-3-4-6-23(21)29-24)25(30)27-15-18-7-9-19(26)10-8-18/h3-14H,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRXNVTANJLHIJPT-UHFFFAOYSA-N
XLogP6.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854379
2-(2,4-dichlorophenyl)-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 4162780
N-cyclohexyl-2-(3,5-dimethylanilino)quinoline-4-carboxamide
CID 15990902
N-benzyl-2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647542
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
2-(4-methoxyanilino)-N-[2-(4-methylphenyl)ethyl]quinoline-4-carboxamide
CID 20854390
N-[(4-chlorophenyl)methyl]-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109370162
2-(4-ethylanilino)quinoline-4-carboxylic acid
CID 4166547
N-[(4-chlorophenyl)methyl]-2-imidazol-1-ylquinoline-4-carboxamide
CID 175093901
2-(3,4-dimethylanilino)-N-(furan-2-ylmethyl)quinoline-4-carboxamide
CID 5074064
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
N-[(4-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 7959679

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide (CID 20854553) is N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide is Cc1cc(C)cc(Nc2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
The InChIKey is RXNVTANJLHIJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-16-11-17(2)13-20(12-16)28-24-14-22(21-5-3-4-6-23(21)29-24)25(30)27-15-18-7-9-19(26)10-8-18/h3-14H,15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 20854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).