N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide

C22H20Br2N4O6 — CID 6162466

IUPACN,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C\c1cc2c(cc1Br)OCO2)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C22H20Br2N4O6/c23-15-7-19-17(31-11-33-19)5-13(15)9-25-27-21(29)3-1-2-4-22(30)28-26-10-14-6-18-20(8-16(14)24)34-12-32-18/h5-10H,1-4,11-12H2,(H,27,29)(H,28,30)/b25-9-,26-10-
InChIKeyKUOAELBPMZVUBG-UMOSFCNPSA-N
MW596.23 g/mol
LogP3.83
Rot. Bonds9

About N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide

N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide (PubChem CID 6162466) has the molecular formula C22H20Br2N4O6 and a molecular weight of 596.23 g/mol. Its IUPAC name is N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
PubChem CID6162466
Molecular FormulaC22H20Br2N4O6
Molecular Weight596.23 g/mol
Exact Mass593.97
IUPAC NameN,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C\c1cc2c(cc1Br)OCO2)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C22H20Br2N4O6/c23-15-7-19-17(31-11-33-19)5-13(15)9-25-27-21(29)3-1-2-4-22(30)28-26-10-14-6-18-20(8-16(14)24)34-12-32-18/h5-10H,1-4,11-12H2,(H,27,29)(H,28,30)/b25-9-,26-10-
InChIKeyKUOAELBPMZVUBG-UMOSFCNPSA-N
XLogP3.83
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.23
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784
N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide
CID 3660839
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
CID 6151911
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide (CID 6162466) is N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide is O=C(CCCCC(=O)N/N=C\c1cc2c(cc1Br)OCO2)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide?
The InChIKey is KUOAELBPMZVUBG-UMOSFCNPSA-N. The full InChI is InChI=1S/C22H20Br2N4O6/c23-15-7-19-17(31-11-33-19)5-13(15)9-25-27-21(29)3-1-2-4-22(30)28-26-10-14-6-18-20(8-16(14)24)34-12-32-18/h5-10H,1-4,11-12H2,(H,27,29)(H,28,30)/b25-9-,26-10-.
What are the key properties of N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide?
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide has a molecular weight of 596.23 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide is sourced from PubChem (CID 6162466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).