(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine

C17H21N5O4 — CID 45483850

IUPAC(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine
SMILESCc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N5O4/c1-13-10-18-12-21(13)6-2-5-19-17(11-22(23)24)20-14-3-4-15-16(9-14)26-8-7-25-15/h3-4,9-12,19-20H,2,5-8H2,1H3/b17-11+
InChIKeyUXELKSLVLWFGBH-GZTJUZNOSA-N
MW359.39 g/mol
LogP2.13
Rot. Bonds8

About (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine

(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine (PubChem CID 45483850) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine
PubChem CID45483850
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine
SMILESCc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N5O4/c1-13-10-18-12-21(13)6-2-5-19-17(11-22(23)24)20-14-3-4-15-16(9-14)26-8-7-25-15/h3-4,9-12,19-20H,2,5-8H2,1H3/b17-11+
InChIKeyUXELKSLVLWFGBH-GZTJUZNOSA-N
XLogP2.13
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.13
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine (CID 45483850) is (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-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-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine is Cc1cncn1CCCN/C(=C\[N+](=O)[O-])Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine?
The InChIKey is UXELKSLVLWFGBH-GZTJUZNOSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-13-10-18-12-21(13)6-2-5-19-17(11-22(23)24)20-14-3-4-15-16(9-14)26-8-7-25-15/h3-4,9-12,19-20H,2,5-8H2,1H3/b17-11+.
What are the key properties of (E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine?
(E)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine has a molecular weight of 359.39 g/mol, XLogP of 2.13, 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-(5-methylimidazol-1-yl)propyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 45483850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).