(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C22H22N4O5 — CID 6213684

IUPAC(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C22H22N4O5/c1-3-25(4-2)17-7-5-15(6-8-17)11-16(14-23)22(27)24-18-12-20-21(31-10-9-30-20)13-19(18)26(28)29/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,27)/b16-11+
InChIKeyXVUFNRSDPDZWFO-LFIBNONCSA-N
MW422.44 g/mol
LogP3.76
Rot. Bonds7

About (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 6213684) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID6213684
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C22H22N4O5/c1-3-25(4-2)17-7-5-15(6-8-17)11-16(14-23)22(27)24-18-12-20-21(31-10-9-30-20)13-19(18)26(28)29/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,27)/b16-11+
InChIKeyXVUFNRSDPDZWFO-LFIBNONCSA-N
XLogP3.76
TPSA117.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide 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)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 6213684) is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is XVUFNRSDPDZWFO-LFIBNONCSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-3-25(4-2)17-7-5-15(6-8-17)11-16(14-23)22(27)24-18-12-20-21(31-10-9-30-20)13-19(18)26(28)29/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,27)/b16-11+.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 422.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 6213684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).