N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide

C13H10I2N4O4 — CID 44791034

IUPACN,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(I)o1)N/N=C/c1ccc(I)o1
InChIInChI=1S/C13H10I2N4O4/c14-10-3-1-8(22-10)6-16-18-12(20)5-13(21)19-17-7-9-2-4-11(15)23-9/h1-4,6-7H,5H2,(H,18,20)(H,19,21)/b16-6+,17-7+
InChIKeyCUXBFWLPYXOEFS-KGMKFKQSSA-N
MW540.06 g/mol
LogP2.07
Rot. Bonds6

About N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide

N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide (PubChem CID 44791034) has the molecular formula C13H10I2N4O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide
PubChem CID44791034
Molecular FormulaC13H10I2N4O4
Molecular Weight540.06 g/mol
Exact Mass539.88
IUPAC NameN,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(I)o1)N/N=C/c1ccc(I)o1
InChIInChI=1S/C13H10I2N4O4/c14-10-3-1-8(22-10)6-16-18-12(20)5-13(21)19-17-7-9-2-4-11(15)23-9/h1-4,6-7H,5H2,(H,18,20)(H,19,21)/b16-6+,17-7+
InChIKeyCUXBFWLPYXOEFS-KGMKFKQSSA-N
XLogP2.07
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5441397
(4R)-4-hydroxy-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-phenylbutanamide
CID 94833727
N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-3-morpholin-4-ylpropanamide
CID 5439570
N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 51394008
N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
CID 126006841
2-amino-N-[(5-iodofuran-2-yl)methylideneamino]benzamide
CID 1355503
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide
CID 146025204
N-[(5-iodofuran-2-yl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 1244708
(NE)-N-[(5-iodofuran-2-yl)methylidene]hydroxylamine
CID 45155488
N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide
CID 3286052
[(E)-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]methylideneamino]urea
CID 14174868
5-chloro-N-[(E)-(5-iodofuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028421

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide?
The IUPAC name of N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide (CID 44791034) is N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide.
What is the SMILES notation for N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide?
The canonical SMILES for N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide is O=C(CC(=O)N/N=C/c1ccc(I)o1)N/N=C/c1ccc(I)o1.
What is the InChIKey of N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide?
The InChIKey is CUXBFWLPYXOEFS-KGMKFKQSSA-N. The full InChI is InChI=1S/C13H10I2N4O4/c14-10-3-1-8(22-10)6-16-18-12(20)5-13(21)19-17-7-9-2-4-11(15)23-9/h1-4,6-7H,5H2,(H,18,20)(H,19,21)/b16-6+,17-7+.
What are the key properties of N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide?
N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide has a molecular weight of 540.06 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(5-iodofuran-2-yl)methylideneamino]propanediamide is sourced from PubChem (CID 44791034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).