N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide

C17H18FN3O3 — CID 168875871

IUPACN-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide
SMILESCCC(Nc1cccc(F)c1)C(=O)NN=Cc1cccc(O)c1O
InChIInChI=1S/C17H18FN3O3/c1-2-14(20-13-7-4-6-12(18)9-13)17(24)21-19-10-11-5-3-8-15(22)16(11)23/h3-10,14,20,22-23H,2H2,1H3,(H,21,24)
InChIKeyTWSAMTWIAACDTI-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.58
Rot. Bonds6

About N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide

N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide (PubChem CID 168875871) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide.

Molecular Properties

Compound NameN-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide
PubChem CID168875871
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC NameN-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide
SMILESCCC(Nc1cccc(F)c1)C(=O)NN=Cc1cccc(O)c1O
InChIInChI=1S/C17H18FN3O3/c1-2-14(20-13-7-4-6-12(18)9-13)17(24)21-19-10-11-5-3-8-15(22)16(11)23/h3-10,14,20,22-23H,2H2,1H3,(H,21,24)
InChIKeyTWSAMTWIAACDTI-UHFFFAOYSA-N
XLogP2.58
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-(3-fluoroanilino)-N-[(5-fluoro-2-hydroxyphenyl)methylideneamino]butanamide
CID 168875853
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide
CID 168875854
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
CID 175426939
N-[(2,6-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
CID 175426842
(2R)-2-anilino-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135764356
2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 3810139
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135822355
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 840598
(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135832800
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide?
The IUPAC name of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide (CID 168875871) is N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide.
What is the SMILES notation for N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide?
The canonical SMILES for N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide is CCC(Nc1cccc(F)c1)C(=O)NN=Cc1cccc(O)c1O.
What is the InChIKey of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide?
The InChIKey is TWSAMTWIAACDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-2-14(20-13-7-4-6-12(18)9-13)17(24)21-19-10-11-5-3-8-15(22)16(11)23/h3-10,14,20,22-23H,2H2,1H3,(H,21,24).
What are the key properties of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide?
N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide has a molecular weight of 331.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dihydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)butanamide is sourced from PubChem (CID 168875871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).