2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide

C21H19ClN4O — CID 133316217

IUPAC2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2ncc(C#N)c(NCCNC(=O)c3ccccc3Cl)c2c1
InChIInChI=1S/C21H19ClN4O/c1-13-9-14(2)19-17(10-13)20(15(11-23)12-26-19)24-7-8-25-21(27)16-5-3-4-6-18(16)22/h3-6,9-10,12H,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXOSFFTLFACSONB-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.22
Rot. Bonds5

About 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide

2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide (PubChem CID 133316217) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide
PubChem CID133316217
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2ncc(C#N)c(NCCNC(=O)c3ccccc3Cl)c2c1
InChIInChI=1S/C21H19ClN4O/c1-13-9-14(2)19-17(10-13)20(15(11-23)12-26-19)24-7-8-25-21(27)16-5-3-4-6-18(16)22/h3-6,9-10,12H,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXOSFFTLFACSONB-UHFFFAOYSA-N
XLogP4.22
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]benzamide
CID 133316214
N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
CID 133316515
3-[[(3-cyano-6,8-dimethylquinolin-4-yl)amino]methyl]-N-propylbenzamide
CID 133317629
6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile
CID 71870914
3-[[(3-cyano-6,8-dimethylquinolin-4-yl)amino]methyl]benzamide
CID 133310236
6,8-dimethyl-4-(4-methylsulfanylbutylamino)quinoline-3-carbonitrile
CID 166216006
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile
CID 133393174
2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
CID 44754479
N-[1-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 133321550
6,8-dimethyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319647
4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060080

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide (CID 133316217) is 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide is Cc1cc(C)c2ncc(C#N)c(NCCNC(=O)c3ccccc3Cl)c2c1.
What is the InChIKey of 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide?
The InChIKey is XOSFFTLFACSONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-13-9-14(2)19-17(10-13)20(15(11-23)12-26-19)24-7-8-25-21(27)16-5-3-4-6-18(16)22/h3-6,9-10,12H,7-8H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide?
2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide has a molecular weight of 378.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 133316217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).