1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide

C18H16N6O4 — CID 98572403

IUPAC1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
SMILESNC(=N/N=C/c1ccc2c(c1)OCO2)C(N)=N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N6O4/c19-17(23-21-7-11-1-3-13-15(5-11)27-9-25-13)18(20)24-22-8-12-2-4-14-16(6-12)28-10-26-14/h1-8H,9-10H2,(H2,19,23)(H2,20,24)/b21-7+,22-8+
InChIKeyVLIUHPJBSSDYLH-KVJLFNRQSA-N
MW380.36 g/mol
LogP1.23
Rot. Bonds4

About 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide

1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide (PubChem CID 98572403) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide.

Molecular Properties

Compound Name1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
PubChem CID98572403
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
SMILESNC(=N/N=C/c1ccc2c(c1)OCO2)C(N)=N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N6O4/c19-17(23-21-7-11-1-3-13-15(5-11)27-9-25-13)18(20)24-22-8-12-2-4-14-16(6-12)28-10-26-14/h1-8H,9-10H2,(H2,19,23)(H2,20,24)/b21-7+,22-8+
InChIKeyVLIUHPJBSSDYLH-KVJLFNRQSA-N
XLogP1.23
TPSA138.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6850962
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
CID 51427314
(E)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylmethanimine
CID 10915051
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide
CID 18531172
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
CID 3798270
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 172980665
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea
CID 76852124
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818

Frequently Asked Questions

What is the IUPAC name of 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide?
The IUPAC name of 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide (CID 98572403) is 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide.
What is the SMILES notation for 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide?
The canonical SMILES for 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide is NC(=N/N=C/c1ccc2c(c1)OCO2)C(N)=N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide?
The InChIKey is VLIUHPJBSSDYLH-KVJLFNRQSA-N. The full InChI is InChI=1S/C18H16N6O4/c19-17(23-21-7-11-1-3-13-15(5-11)27-9-25-13)18(20)24-22-8-12-2-4-14-16(6-12)28-10-26-14/h1-8H,9-10H2,(H2,19,23)(H2,20,24)/b21-7+,22-8+.
What are the key properties of 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide?
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide has a molecular weight of 380.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide is sourced from PubChem (CID 98572403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).