2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide

C18H19BrF2N4O3 — CID 155220776

IUPAC2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide
SMILESC=Nc1c(N(C)C)cc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)c1F
InChIInChI=1S/C18H19BrF2N4O3/c1-22-17-14(25(2)3)9-11(18(27)24-28-7-6-26)16(15(17)21)23-13-5-4-10(19)8-12(13)20/h4-5,8-9,23,26H,1,6-7H2,2-3H3,(H,24,27)
InChIKeyBAPVPNXLELFPAU-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.52
Rot. Bonds8

About 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide

2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide (PubChem CID 155220776) has the molecular formula C18H19BrF2N4O3 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide
PubChem CID155220776
Molecular FormulaC18H19BrF2N4O3
Molecular Weight457.28 g/mol
Exact Mass456.06
IUPAC Name2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide
SMILESC=Nc1c(N(C)C)cc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)c1F
InChIInChI=1S/C18H19BrF2N4O3/c1-22-17-14(25(2)3)9-11(18(27)24-28-7-6-26)16(15(17)21)23-13-5-4-10(19)8-12(13)20/h4-5,8-9,23,26H,1,6-7H2,2-3H3,(H,24,27)
InChIKeyBAPVPNXLELFPAU-UHFFFAOYSA-N
XLogP3.52
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
CID 23132344
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,2-dihydrobenzimidazole-5-carboxamide
CID 88995192
3,4-difluoro-2-[2-fluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504099
3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504106
6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide
CID 88942623
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
3,4-difluoro-2-[2-fluoro-4-(3-methoxypropyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 10216123
3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504105
3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504097
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide
CID 143019288

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide (CID 155220776) is 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide is C=Nc1c(N(C)C)cc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)c1F.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide?
The InChIKey is BAPVPNXLELFPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N4O3/c1-22-17-14(25(2)3)9-11(18(27)24-28-7-6-26)16(15(17)21)23-13-5-4-10(19)8-12(13)20/h4-5,8-9,23,26H,1,6-7H2,2-3H3,(H,24,27).
What are the key properties of 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide?
2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide has a molecular weight of 457.28 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide is sourced from PubChem (CID 155220776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).