N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide

C18H20Br2N4O4 — CID 3286052

IUPACN,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide
SMILESO=C(CCCCCCC(=O)NN=Cc1ccc(Br)o1)NN=Cc1ccc(Br)o1
InChIInChI=1S/C18H20Br2N4O4/c19-15-9-7-13(27-15)11-21-23-17(25)5-3-1-2-4-6-18(26)24-22-12-14-8-10-16(20)28-14/h7-12H,1-6H2,(H,23,25)(H,24,26)
InChIKeyMHNJBYHPHLWGFU-UHFFFAOYSA-N
MW516.19 g/mol
LogP4.34
Rot. Bonds11

About N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide

N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide (PubChem CID 3286052) has the molecular formula C18H20Br2N4O4 and a molecular weight of 516.19 g/mol. Its IUPAC name is N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide.

Molecular Properties

Compound NameN,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide
PubChem CID3286052
Molecular FormulaC18H20Br2N4O4
Molecular Weight516.19 g/mol
Exact Mass513.99
IUPAC NameN,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide
SMILESO=C(CCCCCCC(=O)NN=Cc1ccc(Br)o1)NN=Cc1ccc(Br)o1
InChIInChI=1S/C18H20Br2N4O4/c19-15-9-7-13(27-15)11-21-23-17(25)5-3-1-2-4-6-18(26)24-22-12-14-8-10-16(20)28-14/h7-12H,1-6H2,(H,23,25)(H,24,26)
InChIKeyMHNJBYHPHLWGFU-UHFFFAOYSA-N
XLogP4.34
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.19
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-methylfuran-2-yl)methylideneamino]decanamide
CID 4150457
N-[(5-bromofuran-2-yl)methylideneamino]-2-(4-methylanilino)acetamide
CID 758692
N,N'-bis[(4-bromophenyl)methylideneamino]heptanediamide
CID 3539768
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21208726
N-[(Z)-(5-bromofuran-2-yl)methylideneamino]benzamide
CID 5397633
N,N'-bis(furan-2-ylmethylideneamino)decanediamide
CID 5226719
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 19169667
N-[(5-bromofuran-2-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1369815
7-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23749398
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-bromofuran-2-yl)methylideneamino]acetamide
CID 19204425
N-[2-[2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 5202997
1-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507546

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide?
The IUPAC name of N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide (CID 3286052) is N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide.
What is the SMILES notation for N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide?
The canonical SMILES for N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide is O=C(CCCCCCC(=O)NN=Cc1ccc(Br)o1)NN=Cc1ccc(Br)o1.
What is the InChIKey of N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide?
The InChIKey is MHNJBYHPHLWGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N4O4/c19-15-9-7-13(27-15)11-21-23-17(25)5-3-1-2-4-6-18(26)24-22-12-14-8-10-16(20)28-14/h7-12H,1-6H2,(H,23,25)(H,24,26).
What are the key properties of N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide?
N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide has a molecular weight of 516.19 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide is sourced from PubChem (CID 3286052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).