(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide

C17H16Br3N3O2 — CID 136861871

IUPAC(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H16Br3N3O2/c1-2-15(22-12-5-3-11(18)4-6-12)17(25)23-21-9-10-7-13(19)16(24)14(20)8-10/h3-9,15,22,24H,2H2,1H3,(H,23,25)/b21-9-/t15-/m0/s1
InChIKeyOCVMLZZIOKMTLS-HBYKXQRASA-N
MW534.05 g/mol
LogP5.02
Rot. Bonds6

About (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide

(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide (PubChem CID 136861871) has the molecular formula C17H16Br3N3O2 and a molecular weight of 534.05 g/mol. Its IUPAC name is (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
PubChem CID136861871
Molecular FormulaC17H16Br3N3O2
Molecular Weight534.05 g/mol
Exact Mass530.88
IUPAC Name(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H16Br3N3O2/c1-2-15(22-12-5-3-11(18)4-6-12)17(25)23-21-9-10-7-13(19)16(24)14(20)8-10/h3-9,15,22,24H,2H2,1H3,(H,23,25)/b21-9-/t15-/m0/s1
InChIKeyOCVMLZZIOKMTLS-HBYKXQRASA-N
XLogP5.02
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
CID 6989351
2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide
CID 5206245
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloroanilino)butanamide
CID 4151265
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360
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
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide (CID 136861871) is (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide is CC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide?
The InChIKey is OCVMLZZIOKMTLS-HBYKXQRASA-N. The full InChI is InChI=1S/C17H16Br3N3O2/c1-2-15(22-12-5-3-11(18)4-6-12)17(25)23-21-9-10-7-13(19)16(24)14(20)8-10/h3-9,15,22,24H,2H2,1H3,(H,23,25)/b21-9-/t15-/m0/s1.
What are the key properties of (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide?
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide has a molecular weight of 534.05 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 136861871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).