N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide

C22H20F2N4O2 — CID 3288689

IUPACN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
SMILESCCOc1ccc2nc(NCCCNC(=O)c3ccc(F)c(F)c3)c(C#N)cc2c1
InChIInChI=1S/C22H20F2N4O2/c1-2-30-17-5-7-20-15(11-17)10-16(13-25)21(28-20)26-8-3-9-27-22(29)14-4-6-18(23)19(24)12-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,28)(H,27,29)
InChIKeyQLEXWHMFZBFHCS-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.02
Rot. Bonds8

About N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide

N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide (PubChem CID 3288689) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
PubChem CID3288689
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
SMILESCCOc1ccc2nc(NCCCNC(=O)c3ccc(F)c(F)c3)c(C#N)cc2c1
InChIInChI=1S/C22H20F2N4O2/c1-2-30-17-5-7-20-15(11-17)10-16(13-25)21(28-20)26-8-3-9-27-22(29)14-4-6-18(23)19(24)12-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,28)(H,27,29)
InChIKeyQLEXWHMFZBFHCS-UHFFFAOYSA-N
XLogP4.02
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 43815390
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738
N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 44754246

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide?
The IUPAC name of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide (CID 3288689) is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide is CCOc1ccc2nc(NCCCNC(=O)c3ccc(F)c(F)c3)c(C#N)cc2c1.
What is the InChIKey of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide?
The InChIKey is QLEXWHMFZBFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-2-30-17-5-7-20-15(11-17)10-16(13-25)21(28-20)26-8-3-9-27-22(29)14-4-6-18(23)19(24)12-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide?
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide has a molecular weight of 410.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide is sourced from PubChem (CID 3288689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).