(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide

C21H22N2O5 — CID 24563609

IUPAC(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)NCCCCc1ccccc1
InChIInChI=1S/C21H22N2O5/c24-20(22-11-5-4-8-16-6-2-1-3-7-16)10-9-17-12-19(23(25)26)13-18-14-27-15-28-21(17)18/h1-3,6-7,9-10,12-13H,4-5,8,11,14-15H2,(H,22,24)/b10-9+
InChIKeyYHAOEDZJMQAKPR-MDZDMXLPSA-N
MW382.42 g/mol
LogP3.61
Rot. Bonds8

About (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide

(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide (PubChem CID 24563609) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
PubChem CID24563609
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)NCCCCc1ccccc1
InChIInChI=1S/C21H22N2O5/c24-20(22-11-5-4-8-16-6-2-1-3-7-16)10-9-17-12-19(23(25)26)13-18-14-27-15-28-21(17)18/h1-3,6-7,9-10,12-13H,4-5,8,11,14-15H2,(H,22,24)/b10-9+
InChIKeyYHAOEDZJMQAKPR-MDZDMXLPSA-N
XLogP3.61
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 8529568
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 51727275
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 8530761
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-[2-[(2S)-oxolan-2-yl]ethyl]prop-2-enamide
CID 94820789
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
(E)-N-benzyl-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17414769
(E)-N-[(1R)-1-(4-methylphenyl)propyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091069
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17450696
4-ethoxy-N'-[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]benzohydrazide
CID 9086485

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide (CID 24563609) is (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide is O=C(/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)NCCCCc1ccccc1.
What is the InChIKey of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide?
The InChIKey is YHAOEDZJMQAKPR-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-20(22-11-5-4-8-16-6-2-1-3-7-16)10-9-17-12-19(23(25)26)13-18-14-27-15-28-21(17)18/h1-3,6-7,9-10,12-13H,4-5,8,11,14-15H2,(H,22,24)/b10-9+.
What are the key properties of (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide?
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide is sourced from PubChem (CID 24563609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).