N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide

C22H20F2N4O — CID 3221738

IUPACN-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3c(F)cccc3F)nc2c1
InChIInChI=1S/C22H20F2N4O/c1-13-9-14(2)16-11-15(12-25)21(28-19(16)10-13)26-7-4-8-27-22(29)20-17(23)5-3-6-18(20)24/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUOZUDHUPJDQBOM-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.23
Rot. Bonds6

About N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide

N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide (PubChem CID 3221738) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
PubChem CID3221738
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3c(F)cccc3F)nc2c1
InChIInChI=1S/C22H20F2N4O/c1-13-9-14(2)16-11-15(12-25)21(28-19(16)10-13)26-7-4-8-27-22(29)20-17(23)5-3-6-18(20)24/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyUOZUDHUPJDQBOM-UHFFFAOYSA-N
XLogP4.23
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide with MolForge

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Related Compounds

N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea
CID 43815089
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]cyclopropanecarboxamide
CID 4523986
5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile
CID 159003973
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221575
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3221635
(2R)-N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]oxolane-2-carboxamide
CID 7434796
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43815057
2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
CID 44754481
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-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide (CID 3221738) is N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide is Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3c(F)cccc3F)nc2c1.
What is the InChIKey of N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
The InChIKey is UOZUDHUPJDQBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-13-9-14(2)16-11-15(12-25)21(28-19(16)10-13)26-7-4-8-27-22(29)20-17(23)5-3-6-18(20)24/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide?
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide has a molecular weight of 394.43 g/mol, XLogP of 4.23, 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-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide is sourced from PubChem (CID 3221738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).