N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide

C21H18F2N4O — CID 3297060

IUPACN-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
SMILESCc1cccc2cc(C#N)c(NCCCNC(=O)c3c(F)cccc3F)nc12
InChIInChI=1S/C21H18F2N4O/c1-13-5-2-6-14-11-15(12-24)20(27-19(13)14)25-9-4-10-26-21(28)18-16(22)7-3-8-17(18)23/h2-3,5-8,11H,4,9-10H2,1H3,(H,25,27)(H,26,28)
InChIKeyRRZKSJMOSVUJKP-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.93
Rot. Bonds6

About N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide

N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide (PubChem CID 3297060) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
PubChem CID3297060
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
SMILESCc1cccc2cc(C#N)c(NCCCNC(=O)c3c(F)cccc3F)nc12
InChIInChI=1S/C21H18F2N4O/c1-13-5-2-6-14-11-15(12-24)20(27-19(13)14)25-9-4-10-26-21(28)18-16(22)7-3-8-17(18)23/h2-3,5-8,11H,4,9-10H2,1H3,(H,25,27)(H,26,28)
InChIKeyRRZKSJMOSVUJKP-UHFFFAOYSA-N
XLogP3.93
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.93
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

N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738
N-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]furan-2-carboxamide
CID 3513318
2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
CID 44754481
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 43813654
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-1-(4-fluorophenyl)urea
CID 45076687
8-methyl-2-(methylamino)quinoline-3-carbonitrile
CID 84619490
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea
CID 43815152
2-bromo-N-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]benzamide
CID 44754479
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
CID 3288689

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide (CID 3297060) is N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide is Cc1cccc2cc(C#N)c(NCCCNC(=O)c3c(F)cccc3F)nc12.
What is the InChIKey of N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
The InChIKey is RRZKSJMOSVUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-13-5-2-6-14-11-15(12-24)20(27-19(13)14)25-9-4-10-26-21(28)18-16(22)7-3-8-17(18)23/h2-3,5-8,11H,4,9-10H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide has a molecular weight of 380.40 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide is sourced from PubChem (CID 3297060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).