(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

C18H20BrN3O3 — CID 136757858

IUPAC(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc(O)c(OC)c1
InChIInChI=1S/C18H20BrN3O3/c1-3-15(21-14-7-5-13(19)6-8-14)18(24)22-20-11-12-4-9-16(23)17(10-12)25-2/h4-11,15,21,23H,3H2,1-2H3,(H,22,24)/b20-11-/t15-/m1/s1
InChIKeyARVXSVSMKDHJAC-UWOKGBPVSA-N
MW406.28 g/mol
LogP3.50
Rot. Bonds7

About (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (PubChem CID 136757858) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
PubChem CID136757858
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc(O)c(OC)c1
InChIInChI=1S/C18H20BrN3O3/c1-3-15(21-14-7-5-13(19)6-8-14)18(24)22-20-11-12-4-9-16(23)17(10-12)25-2/h4-11,15,21,23H,3H2,1-2H3,(H,22,24)/b20-11-/t15-/m1/s1
InChIKeyARVXSVSMKDHJAC-UWOKGBPVSA-N
XLogP3.50
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
2-(3-chloroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 5103703
(2R)-2-anilino-N-[(3,4-dimethoxyphenyl)methylideneamino]butanamide
CID 770506
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
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
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360
2-(4-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135615985
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
CID 6989351
(2S)-2-(4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705964

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (CID 136757858) is (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is CC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc(O)c(OC)c1.
What is the InChIKey of (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The InChIKey is ARVXSVSMKDHJAC-UWOKGBPVSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-3-15(21-14-7-5-13(19)6-8-14)18(24)22-20-11-12-4-9-16(23)17(10-12)25-2/h4-11,15,21,23H,3H2,1-2H3,(H,22,24)/b20-11-/t15-/m1/s1.
What are the key properties of (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide has a molecular weight of 406.28 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 136757858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).