(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide

C19H22BrN3O3 — CID 6989360

IUPAC(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc(OC)cc1OC
InChIInChI=1S/C19H22BrN3O3/c1-4-17(22-15-8-6-14(20)7-9-15)19(24)23-21-12-13-5-10-16(25-2)11-18(13)26-3/h5-12,17,22H,4H2,1-3H3,(H,23,24)/b21-12-/t17-/m0/s1
InChIKeyXUJPJTOHTGQJKY-WCEBZYJUSA-N
MW420.31 g/mol
LogP3.81
Rot. Bonds8

About (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide

(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide (PubChem CID 6989360) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
PubChem CID6989360
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc(OC)cc1OC
InChIInChI=1S/C19H22BrN3O3/c1-4-17(22-15-8-6-14(20)7-9-15)19(24)23-21-12-13-5-10-16(25-2)11-18(13)26-3/h5-12,17,22H,4H2,1-3H3,(H,23,24)/b21-12-/t17-/m0/s1
InChIKeyXUJPJTOHTGQJKY-WCEBZYJUSA-N
XLogP3.81
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135716436
(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 136757858
4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 71833539
(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 135764507
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833653
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
2-(4-bromoanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]butanamide
CID 5168046
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide (CID 6989360) is (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide is CC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C\c1ccc(OC)cc1OC.
What is the InChIKey of (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide?
The InChIKey is XUJPJTOHTGQJKY-WCEBZYJUSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-4-17(22-15-8-6-14(20)7-9-15)19(24)23-21-12-13-5-10-16(25-2)11-18(13)26-3/h5-12,17,22H,4H2,1-3H3,(H,23,24)/b21-12-/t17-/m0/s1.
What are the key properties of (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide?
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide has a molecular weight of 420.31 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 6989360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).