N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide

C21H20ClF2N3O — CID 87601558

IUPACN-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccccc1NCc1cc2ccc(F)c(F)c2nc1Cl
InChIInChI=1S/C21H20ClF2N3O/c1-12(2)21(28)26-10-14-5-3-4-6-17(14)25-11-15-9-13-7-8-16(23)18(24)19(13)27-20(15)22/h3-9,12,25H,10-11H2,1-2H3,(H,26,28)
InChIKeyKUIAWHLPTOOJMK-UHFFFAOYSA-N
MW403.86 g/mol
LogP5.05
Rot. Bonds6

About N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide

N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide (PubChem CID 87601558) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide
PubChem CID87601558
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC NameN-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccccc1NCc1cc2ccc(F)c(F)c2nc1Cl
InChIInChI=1S/C21H20ClF2N3O/c1-12(2)21(28)26-10-14-5-3-4-6-17(14)25-11-15-9-13-7-8-16(23)18(24)19(13)27-20(15)22/h3-9,12,25H,10-11H2,1-2H3,(H,26,28)
InChIKeyKUIAWHLPTOOJMK-UHFFFAOYSA-N
XLogP5.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.86
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoro-4-quinolinyl)cyclohexyl)propanamide
CID 121328278
N-(3-(benzyl(methyl)amino)propyl)-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide
CID 73349008
2-(2-methylquinolin-4-ylamino)-N-phenylacetamide
CID 44596230
6-[3-(6-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamino)-propylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 24989831
N-[(2-methylquinolin-4-yl)methyl]-2-phenylacetamide
CID 1504523
2-(3-chlorophenyl)-N-cyclopropyl-3-methylquinoline-4-carboxamide
CID 841557
N-Benzyl-1-(2-chloro-8-methylquinolin-3-yl)methanamine
CID 857428
6-fluoro-2-methyl-N-(2-phenylethyl)quinoline-4-carboxamide
CID 944250
2-(4-fluorophenyl)-N-[(2-methylquinolin-4-yl)methyl]acetamide
CID 1510418
N-[(3-chlorophenyl)methyl]-2-methylquinoline-4-carboxamide
CID 2088463
(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-quinolin-2-ylprop-2-enamide
CID 24818134
2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide
CID 39902825

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide (CID 87601558) is N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccccc1NCc1cc2ccc(F)c(F)c2nc1Cl.
What is the InChIKey of N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide?
The InChIKey is KUIAWHLPTOOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c1-12(2)21(28)26-10-14-5-3-4-6-17(14)25-11-15-9-13-7-8-16(23)18(24)19(13)27-20(15)22/h3-9,12,25H,10-11H2,1-2H3,(H,26,28).
What are the key properties of N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide?
N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide has a molecular weight of 403.86 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-7,8-difluoroquinolin-3-yl)methylamino]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 87601558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).