(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine

C16H19N5O4 — CID 45483760

IUPAC(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19N5O4/c22-21(23)11-16(18-4-1-6-20-7-5-17-12-20)19-13-2-3-14-15(10-13)25-9-8-24-14/h2-3,5,7,10-12,18-19H,1,4,6,8-9H2/b16-11+
InChIKeySJRLWXJFFDMDKB-LFIBNONCSA-N
MW345.36 g/mol
LogP1.82
Rot. Bonds8

About (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine

(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine (PubChem CID 45483760) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
PubChem CID45483760
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19N5O4/c22-21(23)11-16(18-4-1-6-20-7-5-17-12-20)19-13-2-3-14-15(10-13)25-9-8-24-14/h2-3,5,7,10-12,18-19H,1,4,6,8-9H2/b16-11+
InChIKeySJRLWXJFFDMDKB-LFIBNONCSA-N
XLogP1.82
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine (CID 45483760) is (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine is O=[N+]([O-])/C=C(\NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The InChIKey is SJRLWXJFFDMDKB-LFIBNONCSA-N. The full InChI is InChI=1S/C16H19N5O4/c22-21(23)11-16(18-4-1-6-20-7-5-17-12-20)19-13-2-3-14-15(10-13)25-9-8-24-14/h2-3,5,7,10-12,18-19H,1,4,6,8-9H2/b16-11+.
What are the key properties of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine has a molecular weight of 345.36 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 45483760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).