2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide

C17H18BrN3O3 — CID 135614393

IUPAC2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H18BrN3O3/c1-2-15(20-13-6-4-12(18)5-7-13)17(24)21-19-10-11-3-8-14(22)9-16(11)23/h3-10,15,20,22-23H,2H2,1H3,(H,21,24)/b19-10+
InChIKeyRFRBGHIKRQXYRW-VXLYETTFSA-N
MW392.25 g/mol
LogP3.20
Rot. Bonds6

About 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide

2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide (PubChem CID 135614393) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
PubChem CID135614393
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H18BrN3O3/c1-2-15(20-13-6-4-12(18)5-7-13)17(24)21-19-10-11-3-8-14(22)9-16(11)23/h3-10,15,20,22-23H,2H2,1H3,(H,21,24)/b19-10+
InChIKeyRFRBGHIKRQXYRW-VXLYETTFSA-N
XLogP3.20
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

(2R)-2-anilino-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135764356
(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 135764507
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloroanilino)butanamide
CID 4151265
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 3810139
2-(4-bromoanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135716436
(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 136757858

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide (CID 135614393) is 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide is CCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide?
The InChIKey is RFRBGHIKRQXYRW-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-2-15(20-13-6-4-12(18)5-7-13)17(24)21-19-10-11-3-8-14(22)9-16(11)23/h3-10,15,20,22-23H,2H2,1H3,(H,21,24)/b19-10+.
What are the key properties of 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide?
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide has a molecular weight of 392.25 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 135614393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).