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

C21H19BrN4O — CID 44754479

IUPAC2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2nc(NCCNC(=O)c3ccccc3Br)c(C#N)cc2c1
InChIInChI=1S/C21H19BrN4O/c1-13-9-14(2)19-15(10-13)11-16(12-23)20(26-19)24-7-8-25-21(27)17-5-3-4-6-18(17)22/h3-6,9-11H,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVXYRTNMCDRXTGQ-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.33
Rot. Bonds5

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

2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide (PubChem CID 44754479) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
PubChem CID44754479
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(C)c2nc(NCCNC(=O)c3ccccc3Br)c(C#N)cc2c1
InChIInChI=1S/C21H19BrN4O/c1-13-9-14(2)19-15(10-13)11-16(12-23)20(26-19)24-7-8-25-21(27)17-5-3-4-6-18(17)22/h3-6,9-11H,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVXYRTNMCDRXTGQ-UHFFFAOYSA-N
XLogP4.33
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.33
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-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
CID 44754481
N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]cyclohexanecarboxamide
CID 3217041
1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 43815138
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044
2-bromo-N-[3-(2,4,6-trimethylanilino)propyl]benzamide
CID 11047025
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]furan-2-carboxamide
CID 3513318
2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide
CID 133316217
N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 44754246
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide (CID 44754479) is 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide is Cc1cc(C)c2nc(NCCNC(=O)c3ccccc3Br)c(C#N)cc2c1.
What is the InChIKey of 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide?
The InChIKey is VXYRTNMCDRXTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-13-9-14(2)19-15(10-13)11-16(12-23)20(26-19)24-7-8-25-21(27)17-5-3-4-6-18(17)22/h3-6,9-11H,7-8H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide?
2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide has a molecular weight of 423.31 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 44754479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).