(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide

C17H17BrClN3O2 — CID 136757862

IUPAC(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1cc(Cl)ccc1O
InChIInChI=1S/C17H17BrClN3O2/c1-2-15(21-14-6-3-12(18)4-7-14)17(24)22-20-10-11-9-13(19)5-8-16(11)23/h3-10,15,21,23H,2H2,1H3,(H,22,24)/b20-10-/t15-/m0/s1
InChIKeyCODLHPPJWKQNOM-ANQVYJHKSA-N
MW410.70 g/mol
LogP4.15
Rot. Bonds6

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

(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide (PubChem CID 136757862) has the molecular formula C17H17BrClN3O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
PubChem CID136757862
Molecular FormulaC17H17BrClN3O2
Molecular Weight410.70 g/mol
Exact Mass409.02
IUPAC Name(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1cc(Cl)ccc1O
InChIInChI=1S/C17H17BrClN3O2/c1-2-15(21-14-6-3-12(18)4-7-14)17(24)22-20-10-11-9-13(19)5-8-16(11)23/h3-10,15,21,23H,2H2,1H3,(H,22,24)/b20-10-/t15-/m0/s1
InChIKeyCODLHPPJWKQNOM-ANQVYJHKSA-N
XLogP4.15
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloroanilino)butanamide
CID 4151265
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
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
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136851943
2-(3-fluoroanilino)-N-[(5-fluoro-2-hydroxyphenyl)methylideneamino]butanamide
CID 168875853
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide (CID 136757862) is (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide is CC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1cc(Cl)ccc1O.
What is the InChIKey of (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide?
The InChIKey is CODLHPPJWKQNOM-ANQVYJHKSA-N. The full InChI is InChI=1S/C17H17BrClN3O2/c1-2-15(21-14-6-3-12(18)4-7-14)17(24)22-20-10-11-9-13(19)5-8-16(11)23/h3-10,15,21,23H,2H2,1H3,(H,22,24)/b20-10-/t15-/m0/s1.
What are the key properties of (2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide?
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide has a molecular weight of 410.70 g/mol, XLogP of 4.15, 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)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 136757862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).