(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide

C16H16N4O4 — CID 45050499

IUPAC(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide
SMILESO=C(C/C=C/CC(=O)N/N=C/c1ccco1)N/N=C\c1ccco1
InChIInChI=1S/C16H16N4O4/c21-15(19-17-11-13-5-3-9-23-13)7-1-2-8-16(22)20-18-12-14-6-4-10-24-14/h1-6,9-12H,7-8H2,(H,19,21)(H,20,22)/b2-1+,17-11-,18-12+
InChIKeyXIMWBRCTWYOFLD-ROGSJRCNSA-N
MW328.33 g/mol
LogP1.81
Rot. Bonds8

About (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide

(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide (PubChem CID 45050499) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide.

Molecular Properties

Compound Name(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide
PubChem CID45050499
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide
SMILESO=C(C/C=C/CC(=O)N/N=C/c1ccco1)N/N=C\c1ccco1
InChIInChI=1S/C16H16N4O4/c21-15(19-17-11-13-5-3-9-23-13)7-1-2-8-16(22)20-18-12-14-6-4-10-24-14/h1-6,9-12H,7-8H2,(H,19,21)(H,20,22)/b2-1+,17-11-,18-12+
InChIKeyXIMWBRCTWYOFLD-ROGSJRCNSA-N
XLogP1.81
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(furan-2-ylmethylideneamino)decanediamide
CID 5226719
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
2-anilino-N-(furan-2-ylmethylideneamino)acetamide
CID 3757182
2-(4-ethylphenyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 165354335
2-(4-bromoanilino)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5404211
2-(4-fluoroanilino)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5404241
N-[(Z)-furan-2-ylmethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 5405073
N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
CID 6053974
N-[(E)-furan-2-ylmethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 6896656
N-[2-[2-(furan-2-ylmethylidene)hydrazinyl]-2-oxoethyl]dodecanamide
CID 5101537
2-(4-fluorophenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5368979
N-(furan-2-ylmethylideneamino)-2-thiomorpholin-4-ylacetamide
CID 791501

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide?
The IUPAC name of (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide (CID 45050499) is (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide.
What is the SMILES notation for (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide?
The canonical SMILES for (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide is O=C(C/C=C/CC(=O)N/N=C/c1ccco1)N/N=C\c1ccco1.
What is the InChIKey of (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide?
The InChIKey is XIMWBRCTWYOFLD-ROGSJRCNSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-15(19-17-11-13-5-3-9-23-13)7-1-2-8-16(22)20-18-12-14-6-4-10-24-14/h1-6,9-12H,7-8H2,(H,19,21)(H,20,22)/b2-1+,17-11-,18-12+.
What are the key properties of (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide?
(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide has a molecular weight of 328.33 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide is sourced from PubChem (CID 45050499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).