2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide

C19H18BrN3O4 — CID 3689999

IUPAC2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCCO2)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C19H18BrN3O4/c1-12(22-23-19(25)14-4-2-3-5-15(14)20)10-18(24)21-13-6-7-16-17(11-13)27-9-8-26-16/h2-7,11H,8-10H2,1H3,(H,21,24)(H,23,25)
InChIKeyYVYWCRNQCGJLSO-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.35
Rot. Bonds5

About 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide

2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 3689999) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID3689999
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCCO2)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C19H18BrN3O4/c1-12(22-23-19(25)14-4-2-3-5-15(14)20)10-18(24)21-13-6-7-16-17(11-13)27-9-8-26-16/h2-7,11H,8-10H2,1H3,(H,21,24)(H,23,25)
InChIKeyYVYWCRNQCGJLSO-UHFFFAOYSA-N
XLogP3.35
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.35
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-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3790241
N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide
CID 17384613
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
CID 7369780
(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
CID 16740219
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
CID 3121391
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 3105585
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
N-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4282772

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide (CID 3689999) is 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1ccc2c(c1)OCCO2)=NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is YVYWCRNQCGJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-12(22-23-19(25)14-4-2-3-5-15(14)20)10-18(24)21-13-6-7-16-17(11-13)27-9-8-26-16/h2-7,11H,8-10H2,1H3,(H,21,24)(H,23,25).
What are the key properties of 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide?
2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 432.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3689999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).