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

C18H20BrN3O3 — CID 3810139

IUPAC2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)NN=Cc1cccc(OC)c1O
InChIInChI=1S/C18H20BrN3O3/c1-3-15(21-14-9-7-13(19)8-10-14)18(24)22-20-11-12-5-4-6-16(25-2)17(12)23/h4-11,15,21,23H,3H2,1-2H3,(H,22,24)
InChIKeyGIUJGVHJPXEPNK-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.50
Rot. Bonds7

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

2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (PubChem CID 3810139) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
PubChem CID3810139
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)NN=Cc1cccc(OC)c1O
InChIInChI=1S/C18H20BrN3O3/c1-3-15(21-14-9-7-13(19)8-10-14)18(24)22-20-11-12-5-4-6-16(25-2)17(12)23/h4-11,15,21,23H,3H2,1-2H3,(H,22,24)
InChIKeyGIUJGVHJPXEPNK-UHFFFAOYSA-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_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

2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135822355
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
2-(4-bromoanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]butanamide
CID 5168046
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360
(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135832800
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
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
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135533748
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (CID 3810139) is 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is CCC(Nc1ccc(Br)cc1)C(=O)NN=Cc1cccc(OC)c1O.
What is the InChIKey of 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The InChIKey is GIUJGVHJPXEPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-3-15(21-14-9-7-13(19)8-10-14)18(24)22-20-11-12-5-4-6-16(25-2)17(12)23/h4-11,15,21,23H,3H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
2-(4-bromoanilino)-N-[(2-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 2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 3810139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).